diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..5ca0973 --- /dev/null +++ b/.gitignore @@ -0,0 +1,2 @@ +.DS_Store + diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 0000000..26d3352 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,3 @@ +# Default ignored files +/shelf/ +/workspace.xml diff --git a/.idea/fftool.iml b/.idea/fftool.iml new file mode 100644 index 0000000..d0876a7 --- /dev/null +++ b/.idea/fftool.iml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 0000000..812ab5a --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,7 @@ + + + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 0000000..113479a --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..35eb1dd --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/examples/.DS_Store b/examples/.DS_Store new file mode 100644 index 0000000..06f11c0 Binary files /dev/null and b/examples/.DS_Store differ diff --git a/examples/c4c1im.zmat b/examples/c4c1im.zmat new file mode 100644 index 0000000..f194804 --- /dev/null +++ b/examples/c4c1im.zmat @@ -0,0 +1,37 @@ +c4c1im+ + +1 NA +2 CR 1 1.315 +3 NA 2 1.315 1 109.8 +4 CW 3 1.378 2 108.0 1 0.0 +5 CW 4 1.341 3 107.1 2 0.0 +6 C1 1 1.466 5 125.6 4 180.0 +7 HCR 2 1.080 1 125.1 3 180.0 +8 C1A 3 1.466 2 126.3 1 180.0 +9 HCW 4 1.080 3 126.45 2 180.0 +10 HCW 5 1.080 4 126.45 3 180.0 +11 H1 6 1.090 1 109.5 5 60.0 +12 H1 6 1.090 1 109.5 5 180.0 +13 H1 6 1.090 1 109.5 5 300.0 +14 C2 8 1.529 3 109.5 4 180.0 +15 H1 8 1.090 3 109.5 14 120.0 +16 H1 8 1.090 3 109.5 14 240.0 +17 CS 14 1.529 8 109.5 3 180.0 +18 HC 14 1.090 8 109.5 17 120.0 +19 HC 14 1.090 8 109.5 17 240.0 +20 CT 17 1.529 14 109.5 8 180.0 +21 HC 17 1.090 14 109.5 8 60.0 +22 HC 17 1.090 14 109.5 8 300.0 +23 HC 20 1.090 17 109.5 14 180.0 +24 HC 20 1.090 17 109.5 14 60.0 +25 HC 20 1.090 17 109.5 14 300.0 + +connect 5 1 + +improper 2 5 1 6 +improper 1 3 2 7 +improper 2 4 3 8 +improper 3 5 4 9 +improper 1 4 5 10 + +il.ff diff --git a/examples/c4c1im_pack.xyz b/examples/c4c1im_pack.xyz new file mode 100644 index 0000000..a13e7ce --- /dev/null +++ b/examples/c4c1im_pack.xyz @@ -0,0 +1,27 @@ +25 +c4c1im+ il.ff +N 0.000000 0.000000 0.000000 +C 1.315000 0.000000 0.000000 +N 1.760440 1.237258 0.000000 +C 0.671607 2.081844 0.000000 +C -0.425532 1.310762 0.000000 +C -0.870246 -1.179758 0.000000 +H 1.936006 -0.883602 0.000000 +C 3.166070 1.653625 0.000000 +H 0.697051 3.161544 0.000000 +H -1.450020 1.652557 0.000000 +H -1.499664 -1.167599 -0.889823 +H -0.259374 -2.082496 -0.000000 +H -1.499664 -1.167599 0.889823 +C 4.064794 0.416638 0.000000 +H 3.369026 2.249547 -0.889823 +H 3.369026 2.249547 0.889823 +C 5.530829 0.850897 0.000000 +H 3.863035 -0.179691 0.889823 +H 3.863035 -0.179691 -0.889823 +C 6.429553 -0.386090 0.000000 +H 5.733785 1.446820 0.889823 +H 5.733785 1.446820 -0.889823 +H 7.474666 -0.076513 0.000000 +H 6.227794 -0.982419 -0.889823 +H 6.227794 -0.982419 0.889823 diff --git a/examples/config.pdb b/examples/config.pdb new file mode 100644 index 0000000..7aa9717 --- /dev/null +++ b/examples/config.pdb @@ -0,0 +1,1584 @@ +TITLE created by fftool +REMARK SIMBOX +CRYST1 28.080 28.080 28.080 90.00 90.00 90.00 P 1 1 +HETATM 1 N1 c4c 1 17.469 14.804 8.343 1.00 0.00 N +HETATM 2 C1 c4c 1 18.371 14.137 7.657 1.00 0.00 C +HETATM 3 N2 c4c 1 19.566 14.632 7.894 1.00 0.00 N +HETATM 4 C2 c4c 1 19.426 15.676 8.783 1.00 0.00 C +HETATM 5 C3 c4c 1 18.119 15.782 9.063 1.00 0.00 C +HETATM 6 C4 c4c 1 16.024 14.557 8.349 1.00 0.00 C +HETATM 7 H1 c4c 1 18.162 13.308 6.997 1.00 0.00 H +HETATM 8 C5 c4c 1 20.830 14.162 7.319 1.00 0.00 C +HETATM 9 H2 c4c 1 20.220 16.291 9.180 1.00 0.00 H +HETATM 10 H3 c4c 1 17.662 16.500 9.728 1.00 0.00 H +HETATM 11 H4 c4c 1 15.501 15.449 8.003 1.00 0.00 H +HETATM 12 H5 c4c 1 15.794 13.722 7.688 1.00 0.00 H +HETATM 13 H6 c4c 1 15.700 14.318 9.362 1.00 0.00 H +HETATM 14 C6 c4c 1 20.558 12.987 6.380 1.00 0.00 C +HETATM 15 H7 c4c 1 21.298 14.972 6.760 1.00 0.00 H +HETATM 16 H8 c4c 1 21.497 13.841 8.119 1.00 0.00 H +HETATM 17 C7 c4c 1 21.876 12.497 5.780 1.00 0.00 C +HETATM 18 H9 c4c 1 20.090 12.176 6.938 1.00 0.00 H +HETATM 19 H10 c4c 1 19.891 13.307 5.579 1.00 0.00 H +HETATM 20 C8 c4c 1 21.603 11.321 4.841 1.00 0.00 C +HETATM 21 H11 c4c 1 22.543 12.175 6.580 1.00 0.00 H +HETATM 22 H12 c4c 1 22.344 13.307 5.221 1.00 0.00 H +HETATM 23 H13 c4c 1 22.543 10.972 4.413 1.00 0.00 H +HETATM 24 H14 c4c 1 20.937 11.642 4.040 1.00 0.00 H +HETATM 25 H15 c4c 1 21.135 10.510 5.399 1.00 0.00 H +HETATM 26 N1 c4c 2 23.360 20.481 18.561 1.00 0.00 N +HETATM 27 C1 c4c 2 22.477 21.384 18.926 1.00 0.00 C +HETATM 28 N2 c4c 2 21.781 20.937 19.949 1.00 0.00 N +HETATM 29 C2 c4c 2 22.241 19.676 20.259 1.00 0.00 C +HETATM 30 C3 c4c 2 23.226 19.392 19.394 1.00 0.00 C +HETATM 31 C4 c4c 2 24.324 20.601 17.462 1.00 0.00 C +HETATM 32 H1 c4c 2 22.343 22.348 18.457 1.00 0.00 H +HETATM 33 C5 c4c 2 20.703 21.649 20.642 1.00 0.00 C +HETATM 34 H2 c4c 2 21.878 19.037 21.050 1.00 0.00 H +HETATM 35 H3 c4c 2 23.804 18.481 19.358 1.00 0.00 H +HETATM 36 H4 c4c 2 24.149 19.807 16.736 1.00 0.00 H +HETATM 37 H5 c4c 2 24.203 21.569 16.976 1.00 0.00 H +HETATM 38 H6 c4c 2 25.337 20.516 17.856 1.00 0.00 H +HETATM 39 C6 c4c 2 20.496 23.018 19.993 1.00 0.00 C +HETATM 40 H7 c4c 2 19.781 21.072 20.571 1.00 0.00 H +HETATM 41 H8 c4c 2 20.969 21.781 21.690 1.00 0.00 H +HETATM 42 C7 c4c 2 19.372 23.761 20.716 1.00 0.00 C +HETATM 43 H9 c4c 2 21.417 23.597 20.064 1.00 0.00 H +HETATM 44 H10 c4c 2 20.229 22.888 18.945 1.00 0.00 H +HETATM 45 C8 c4c 2 19.165 25.130 20.068 1.00 0.00 C +HETATM 46 H11 c4c 2 19.638 23.893 21.765 1.00 0.00 H +HETATM 47 H12 c4c 2 18.450 23.183 20.646 1.00 0.00 H +HETATM 48 H13 c4c 2 18.363 25.659 20.583 1.00 0.00 H +HETATM 49 H14 c4c 2 18.898 24.999 19.019 1.00 0.00 H +HETATM 50 H15 c4c 2 20.086 25.709 20.138 1.00 0.00 H +HETATM 51 N1 c4c 3 3.222 17.883 7.837 1.00 0.00 N +HETATM 52 C1 c4c 3 3.129 16.875 8.675 1.00 0.00 C +HETATM 53 N2 c4c 3 4.141 16.054 8.499 1.00 0.00 N +HETATM 54 C2 c4c 3 4.930 16.561 7.490 1.00 0.00 C +HETATM 55 C3 c4c 3 4.358 17.702 7.077 1.00 0.00 C +HETATM 56 C4 c4c 3 2.289 19.008 7.721 1.00 0.00 C +HETATM 57 H1 c4c 3 2.340 16.741 9.401 1.00 0.00 H +HETATM 58 C5 c4c 3 4.392 14.814 9.240 1.00 0.00 C +HETATM 59 H2 c4c 3 5.839 16.124 7.104 1.00 0.00 H +HETATM 60 H3 c4c 3 4.718 18.355 6.296 1.00 0.00 H +HETATM 61 H4 c4c 3 1.869 19.031 6.715 1.00 0.00 H +HETATM 62 H5 c4c 3 1.484 18.889 8.447 1.00 0.00 H 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6.002 1.00 0.00 H +HETATM 139 C6 c4c 6 22.020 19.970 3.355 1.00 0.00 C +HETATM 140 H7 c4c 6 22.086 18.894 1.491 1.00 0.00 H +HETATM 141 H8 c4c 6 20.738 18.435 2.558 1.00 0.00 H +HETATM 142 C7 c4c 6 21.181 21.114 2.785 1.00 0.00 C +HETATM 143 H9 c4c 6 21.727 19.784 4.388 1.00 0.00 H +HETATM 144 H10 c4c 6 23.075 20.243 3.321 1.00 0.00 H +HETATM 145 C8 c4c 6 21.409 22.377 3.615 1.00 0.00 C +HETATM 146 H11 c4c 6 20.126 20.843 2.818 1.00 0.00 H +HETATM 147 H12 c4c 6 21.474 21.301 1.752 1.00 0.00 H +HETATM 148 H13 c4c 6 20.810 23.193 3.208 1.00 0.00 H +HETATM 149 H14 c4c 6 22.463 22.650 3.581 1.00 0.00 H +HETATM 150 H15 c4c 6 21.115 22.192 4.648 1.00 0.00 H +HETATM 151 N1 c4c 7 14.696 11.493 10.040 1.00 0.00 N +HETATM 152 C1 c4c 7 15.459 12.076 10.938 1.00 0.00 C +HETATM 153 N2 c4c 7 16.713 12.050 10.541 1.00 0.00 N +HETATM 154 C2 c4c 7 16.760 11.415 9.320 1.00 0.00 C +HETATM 155 C3 c4c 7 15.503 11.067 9.007 1.00 0.00 C +HETATM 156 C4 c4c 7 13.242 11.320 10.113 1.00 0.00 C +HETATM 157 H1 c4c 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17.181 22.395 1.00 0.00 H +HETATM 195 C8 c4c 8 4.884 15.588 24.316 1.00 0.00 C +HETATM 196 H11 c4c 8 6.982 15.113 24.403 1.00 0.00 H +HETATM 197 H12 c4c 8 6.210 14.753 22.840 1.00 0.00 H +HETATM 198 H13 c4c 8 4.572 14.615 24.694 1.00 0.00 H +HETATM 199 H14 c4c 8 4.163 15.939 23.577 1.00 0.00 H +HETATM 200 H15 c4c 8 4.934 16.299 25.140 1.00 0.00 H +HETATM 201 N1 c4c 9 18.295 24.642 15.165 1.00 0.00 N +HETATM 202 C1 c4c 9 19.594 24.842 15.119 1.00 0.00 C +HETATM 203 N2 c4c 9 20.219 23.689 15.018 1.00 0.00 N +HETATM 204 C2 c4c 9 19.269 22.690 14.998 1.00 0.00 C +HETATM 205 C3 c4c 9 18.070 23.284 15.089 1.00 0.00 C +HETATM 206 C4 c4c 9 17.259 25.673 15.276 1.00 0.00 C +HETATM 207 H1 c4c 9 20.075 25.808 15.158 1.00 0.00 H +HETATM 208 C5 c4c 9 21.669 23.492 14.940 1.00 0.00 C +HETATM 209 H2 c4c 9 19.456 21.629 14.923 1.00 0.00 H +HETATM 210 H3 c4c 9 17.110 22.791 15.102 1.00 0.00 H +HETATM 211 H4 c4c 9 16.679 25.510 16.185 1.00 0.00 H +HETATM 212 H5 c4c 9 17.728 26.656 15.317 1.00 0.00 H +HETATM 213 H6 c4c 9 16.599 25.621 14.410 1.00 0.00 H +HETATM 214 C6 c4c 9 22.372 24.849 14.994 1.00 0.00 C +HETATM 215 H7 c4c 9 21.999 22.879 15.779 1.00 0.00 H +HETATM 216 H8 c4c 9 21.919 22.991 14.005 1.00 0.00 H +HETATM 217 C7 c4c 9 23.885 24.643 14.913 1.00 0.00 C +HETATM 218 H9 c4c 9 22.044 25.462 14.155 1.00 0.00 H +HETATM 219 H10 c4c 9 22.124 25.351 15.929 1.00 0.00 H +HETATM 220 C8 c4c 9 24.588 26.000 14.966 1.00 0.00 C +HETATM 221 H11 c4c 9 24.135 24.142 13.977 1.00 0.00 H +HETATM 222 H12 c4c 9 24.215 24.031 15.752 1.00 0.00 H +HETATM 223 H13 c4c 9 25.667 25.854 14.909 1.00 0.00 H +HETATM 224 H14 c4c 9 24.340 26.502 15.902 1.00 0.00 H +HETATM 225 H15 c4c 9 24.260 26.614 14.127 1.00 0.00 H +HETATM 226 N1 c4c 10 11.356 21.623 12.118 1.00 0.00 N +HETATM 227 C1 c4c 10 11.539 21.766 10.824 1.00 0.00 C +HETATM 228 N2 c4c 10 11.530 20.588 10.240 1.00 0.00 N +HETATM 229 C2 c4c 10 11.331 19.632 11.213 1.00 0.00 C +HETATM 230 C3 c4c 10 11.222 20.278 12.383 1.00 0.00 C +HETATM 231 C4 c4c 10 11.303 22.699 13.113 1.00 0.00 C +HETATM 232 H1 c4c 10 11.676 22.710 10.316 1.00 0.00 H +HETATM 233 C5 c4c 10 11.702 20.328 8.808 1.00 0.00 C +HETATM 234 H2 c4c 10 11.273 18.565 11.061 1.00 0.00 H +HETATM 235 H3 c4c 10 11.060 19.828 13.351 1.00 0.00 H +HETATM 236 H4 c4c 10 12.094 22.554 13.849 1.00 0.00 H +HETATM 237 H5 c4c 10 11.439 23.660 12.618 1.00 0.00 H +HETATM 238 H6 c4c 10 10.335 22.683 13.614 1.00 0.00 H +HETATM 239 C6 c4c 10 11.897 21.652 8.068 1.00 0.00 C +HETATM 240 H7 c4c 10 12.576 19.695 8.655 1.00 0.00 H +HETATM 241 H8 c4c 10 10.816 19.824 8.421 1.00 0.00 H +HETATM 242 C7 c4c 10 12.076 21.381 6.574 1.00 0.00 C +HETATM 243 H9 c4c 10 11.023 22.286 8.220 1.00 0.00 H +HETATM 244 H10 c4c 10 12.783 22.157 8.454 1.00 0.00 H +HETATM 245 C8 c4c 10 12.272 22.705 5.835 1.00 0.00 C +HETATM 246 H11 c4c 10 11.191 20.876 6.187 1.00 0.00 H +HETATM 247 H12 c4c 10 12.950 20.747 6.421 1.00 0.00 H +HETATM 248 H13 c4c 10 12.399 22.511 4.770 1.00 0.00 H +HETATM 249 H14 c4c 10 13.157 23.209 6.221 1.00 0.00 H +HETATM 250 H15 c4c 10 11.398 23.338 5.986 1.00 0.00 H +HETATM 251 N1 c4c 11 18.080 11.382 22.767 1.00 0.00 N +HETATM 252 C1 c4c 11 18.501 10.195 22.391 1.00 0.00 C +HETATM 253 N2 c4c 11 19.793 10.237 22.148 1.00 0.00 N +HETATM 254 C2 c4c 11 20.228 11.524 22.381 1.00 0.00 C +HETATM 255 C3 c4c 11 19.161 12.237 22.767 1.00 0.00 C +HETATM 256 C4 c4c 11 16.705 11.744 23.126 1.00 0.00 C +HETATM 257 H1 c4c 11 17.880 9.317 22.295 1.00 0.00 H +HETATM 258 C5 c4c 11 20.630 9.117 21.707 1.00 0.00 C +HETATM 259 H2 c4c 11 21.239 11.889 22.273 1.00 0.00 H +HETATM 260 H3 c4c 11 19.150 13.285 23.028 1.00 0.00 H +HETATM 261 H4 c4c 11 16.349 12.527 22.457 1.00 0.00 H +HETATM 262 H5 c4c 11 16.063 10.868 23.035 1.00 0.00 H +HETATM 263 H6 c4c 11 16.681 12.107 24.154 1.00 0.00 H +HETATM 264 C6 c4c 11 19.770 7.862 21.565 1.00 0.00 C +HETATM 265 H7 c4c 11 21.082 9.358 20.744 1.00 0.00 H +HETATM 266 H8 c4c 11 21.415 8.938 22.441 1.00 0.00 H +HETATM 267 C7 c4c 11 20.643 6.694 21.104 1.00 0.00 C +HETATM 268 H9 c4c 11 19.318 7.620 22.526 1.00 0.00 H +HETATM 269 H10 c4c 11 18.985 8.040 20.829 1.00 0.00 H +HETATM 270 C8 c4c 11 19.782 5.438 20.962 1.00 0.00 C +HETATM 271 H11 c4c 11 21.428 6.515 21.839 1.00 0.00 H +HETATM 272 H12 c4c 11 21.095 6.935 20.142 1.00 0.00 H +HETATM 273 H13 c4c 11 20.405 4.606 20.634 1.00 0.00 H +HETATM 274 H14 c4c 11 18.998 5.616 20.227 1.00 0.00 H +HETATM 275 H15 c4c 11 19.330 5.196 21.924 1.00 0.00 H +HETATM 276 N1 c4c 12 6.091 19.362 11.105 1.00 0.00 N +HETATM 277 C1 c4c 12 6.198 19.673 9.832 1.00 0.00 C +HETATM 278 N2 c4c 12 7.015 20.693 9.690 1.00 0.00 N +HETATM 279 C2 c4c 12 7.459 21.061 10.942 1.00 0.00 C +HETATM 280 C3 c4c 12 6.883 20.231 11.824 1.00 0.00 C +HETATM 281 C4 c4c 12 5.275 18.283 11.672 1.00 0.00 C +HETATM 282 H1 c4c 12 5.692 19.166 9.024 1.00 0.00 H +HETATM 283 C5 c4c 12 7.393 21.334 8.427 1.00 0.00 C +HETATM 284 H2 c4c 12 8.142 21.865 11.170 1.00 0.00 H +HETATM 285 H3 c4c 12 7.015 20.241 12.896 1.00 0.00 H +HETATM 286 H4 c4c 12 4.545 18.704 12.363 1.00 0.00 H +HETATM 287 H5 c4c 12 4.756 17.760 10.869 1.00 0.00 H +HETATM 288 H6 c4c 12 5.918 17.583 12.205 1.00 0.00 H +HETATM 289 C6 c4c 12 6.686 20.631 7.267 1.00 0.00 C +HETATM 290 H7 c4c 12 7.099 22.383 8.449 1.00 0.00 H +HETATM 291 H8 c4c 12 8.472 21.262 8.291 1.00 0.00 H +HETATM 292 C7 c4c 12 7.080 21.299 5.950 1.00 0.00 C +HETATM 293 H9 c4c 12 6.980 19.582 7.244 1.00 0.00 H +HETATM 294 H10 c4c 12 5.607 20.703 7.402 1.00 0.00 H +HETATM 295 C8 c4c 12 6.373 20.597 4.790 1.00 0.00 C +HETATM 296 H11 c4c 12 8.159 21.228 5.814 1.00 0.00 H +HETATM 297 H12 c4c 12 6.786 22.349 5.971 1.00 0.00 H +HETATM 298 H13 c4c 12 6.654 21.073 3.851 1.00 0.00 H +HETATM 299 H14 c4c 12 5.294 20.669 4.925 1.00 0.00 H +HETATM 300 H15 c4c 12 6.667 19.547 4.767 1.00 0.00 H +HETATM 301 N1 c4c 13 9.013 23.474 18.022 1.00 0.00 N +HETATM 302 C1 c4c 13 7.707 23.355 17.936 1.00 0.00 C +HETATM 303 N2 c4c 13 7.128 24.127 18.830 1.00 0.00 N +HETATM 304 C2 c4c 13 8.118 24.780 19.532 1.00 0.00 C +HETATM 305 C3 c4c 13 9.293 24.373 19.029 1.00 0.00 C +HETATM 306 C4 c4c 13 10.007 22.779 17.199 1.00 0.00 C +HETATM 307 H1 c4c 13 7.186 22.718 17.235 1.00 0.00 H +HETATM 308 C5 c4c 13 5.686 24.272 19.048 1.00 0.00 C +HETATM 309 H2 c4c 13 7.974 25.486 20.336 1.00 0.00 H +HETATM 310 H3 c4c 13 10.273 24.691 19.351 1.00 0.00 H +HETATM 311 H4 c4c 13 10.653 22.178 17.839 1.00 0.00 H +HETATM 312 H5 c4c 13 9.499 22.131 16.485 1.00 0.00 H +HETATM 313 H6 c4c 13 10.609 23.510 16.660 1.00 0.00 H +HETATM 314 C6 c4c 13 4.928 23.378 18.066 1.00 0.00 C +HETATM 315 H7 c4c 13 5.441 23.979 20.069 1.00 0.00 H +HETATM 316 H8 c4c 13 5.397 25.311 18.890 1.00 0.00 H +HETATM 317 C7 c4c 13 3.424 23.530 18.293 1.00 0.00 C +HETATM 318 H9 c4c 13 5.172 23.672 17.044 1.00 0.00 H +HETATM 319 H10 c4c 13 5.216 22.339 18.223 1.00 0.00 H +HETATM 320 C8 c4c 13 2.667 22.637 17.311 1.00 0.00 C +HETATM 321 H11 c4c 13 3.135 24.570 18.135 1.00 0.00 H +HETATM 322 H12 c4c 13 3.179 23.237 19.314 1.00 0.00 H +HETATM 323 H13 c4c 13 1.594 22.745 17.473 1.00 0.00 H +HETATM 324 H14 c4c 13 2.954 21.597 17.468 1.00 0.00 H +HETATM 325 H15 c4c 13 2.910 22.930 16.290 1.00 0.00 H +HETATM 326 N1 c4c 14 11.355 5.157 11.318 1.00 0.00 N +HETATM 327 C1 c4c 14 12.276 4.824 10.441 1.00 0.00 C +HETATM 328 N2 c4c 14 11.724 4.645 9.261 1.00 0.00 N +HETATM 329 C2 c4c 14 10.371 4.876 9.385 1.00 0.00 C +HETATM 330 C3 c4c 14 10.141 5.195 10.667 1.00 0.00 C +HETATM 331 C4 c4c 14 11.569 5.440 12.741 1.00 0.00 C +HETATM 332 H1 c4c 14 13.328 4.713 10.658 1.00 0.00 H +HETATM 333 C5 c4c 14 12.418 4.267 8.027 1.00 0.00 C +HETATM 334 H2 c4c 14 9.635 4.812 8.597 1.00 0.00 H +HETATM 335 H3 c4c 14 9.184 5.436 11.106 1.00 0.00 H +HETATM 336 H4 c4c 14 10.990 4.739 13.342 1.00 0.00 H +HETATM 337 H5 c4c 14 12.628 5.333 12.977 1.00 0.00 H +HETATM 338 H6 c4c 14 11.249 6.458 12.961 1.00 0.00 H +HETATM 339 C6 c4c 14 13.912 4.105 8.310 1.00 0.00 C +HETATM 340 H7 c4c 14 12.015 3.324 7.657 1.00 0.00 H +HETATM 341 H8 c4c 14 12.273 5.043 7.275 1.00 0.00 H +HETATM 342 C7 c4c 14 14.635 3.710 7.022 1.00 0.00 C +HETATM 343 H9 c4c 14 14.316 5.047 8.679 1.00 0.00 H +HETATM 344 H10 c4c 14 14.058 3.328 9.061 1.00 0.00 H +HETATM 345 C8 c4c 14 16.129 3.549 7.305 1.00 0.00 C +HETATM 346 H11 c4c 14 14.491 4.487 6.271 1.00 0.00 H +HETATM 347 H12 c4c 14 14.232 2.768 6.652 1.00 0.00 H +HETATM 348 H13 c4c 14 16.645 3.267 6.387 1.00 0.00 H +HETATM 349 H14 c4c 14 16.275 2.772 8.056 1.00 0.00 H +HETATM 350 H15 c4c 14 16.534 4.491 7.675 1.00 0.00 H +HETATM 351 N1 c4c 15 24.614 12.851 20.860 1.00 0.00 N +HETATM 352 C1 c4c 15 24.785 13.936 21.583 1.00 0.00 C +HETATM 353 N2 c4c 15 23.654 14.600 21.664 1.00 0.00 N +HETATM 354 C2 c4c 15 22.700 13.905 20.953 1.00 0.00 C +HETATM 355 C3 c4c 15 23.298 12.815 20.452 1.00 0.00 C +HETATM 356 C4 c4c 15 25.635 11.850 20.537 1.00 0.00 C +HETATM 357 H1 c4c 15 25.716 14.235 22.042 1.00 0.00 H +HETATM 358 C5 c4c 15 23.436 15.860 22.383 1.00 0.00 C +HETATM 359 H2 c4c 15 21.665 14.186 20.824 1.00 0.00 H +HETATM 360 H3 c4c 15 22.836 12.052 19.843 1.00 0.00 H +HETATM 361 H4 c4c 15 25.756 11.789 19.456 1.00 0.00 H +HETATM 362 H5 c4c 15 26.583 12.137 20.993 1.00 0.00 H +HETATM 363 H6 c4c 15 25.326 10.878 20.923 1.00 0.00 H +HETATM 364 C6 c4c 15 24.743 16.304 23.041 1.00 0.00 C +HETATM 365 H7 c4c 15 23.105 16.626 21.682 1.00 0.00 H +HETATM 366 H8 c4c 15 22.675 15.715 23.149 1.00 0.00 H +HETATM 367 C7 c4c 15 24.516 17.617 23.790 1.00 0.00 C +HETATM 368 H9 c4c 15 25.075 15.539 23.743 1.00 0.00 H +HETATM 369 H10 c4c 15 25.505 16.449 22.276 1.00 0.00 H +HETATM 370 C8 c4c 15 25.823 18.061 24.449 1.00 0.00 C +HETATM 371 H11 c4c 15 23.755 17.473 24.556 1.00 0.00 H +HETATM 372 H12 c4c 15 24.185 18.383 23.089 1.00 0.00 H +HETATM 373 H13 c4c 15 25.661 18.998 24.983 1.00 0.00 H +HETATM 374 H14 c4c 15 26.585 18.207 23.683 1.00 0.00 H +HETATM 375 H15 c4c 15 26.155 17.296 25.150 1.00 0.00 H +HETATM 376 N1 c4c 16 15.230 7.264 14.932 1.00 0.00 N +HETATM 377 C1 c4c 16 16.144 7.958 15.573 1.00 0.00 C +HETATM 378 N2 c4c 16 16.333 9.111 14.968 1.00 0.00 N +HETATM 379 C2 c4c 16 15.493 9.162 13.877 1.00 0.00 C +HETATM 380 C3 c4c 16 14.806 8.011 13.855 1.00 0.00 C +HETATM 381 C4 c4c 16 14.740 5.930 15.292 1.00 0.00 C +HETATM 382 H1 c4c 16 16.663 7.632 16.462 1.00 0.00 H +HETATM 383 C5 c4c 16 17.270 10.162 15.377 1.00 0.00 C +HETATM 384 H2 c4c 16 15.405 9.975 13.172 1.00 0.00 H +HETATM 385 H3 c4c 16 14.060 7.723 13.129 1.00 0.00 H +HETATM 386 H4 c4c 16 14.934 5.238 14.473 1.00 0.00 H +HETATM 387 H5 c4c 16 15.253 5.583 16.189 1.00 0.00 H +HETATM 388 H6 c4c 16 13.668 5.975 15.482 1.00 0.00 H +HETATM 389 C6 c4c 16 18.016 9.720 16.636 1.00 0.00 C +HETATM 390 H7 c4c 16 17.986 10.342 14.575 1.00 0.00 H +HETATM 391 H8 c4c 16 16.719 11.079 15.584 1.00 0.00 H +HETATM 392 C7 c4c 16 18.993 10.816 17.062 1.00 0.00 C +HETATM 393 H9 c4c 16 17.301 9.540 17.438 1.00 0.00 H +HETATM 394 H10 c4c 16 18.568 8.803 16.429 1.00 0.00 H +HETATM 395 C8 c4c 16 19.739 10.374 18.321 1.00 0.00 C +HETATM 396 H11 c4c 16 18.443 11.734 17.269 1.00 0.00 H +HETATM 397 H12 c4c 16 19.710 10.996 16.260 1.00 0.00 H +HETATM 398 H13 c4c 16 20.436 11.155 18.624 1.00 0.00 H +HETATM 399 H14 c4c 16 20.291 9.457 18.114 1.00 0.00 H +HETATM 400 H15 c4c 16 19.024 10.194 19.123 1.00 0.00 H +HETATM 401 N1 c4c 17 13.174 11.290 3.062 1.00 0.00 N +HETATM 402 C1 c4c 17 14.295 10.616 3.196 1.00 0.00 C +HETATM 403 N2 c4c 17 15.085 11.229 4.049 1.00 0.00 N +HETATM 404 C2 c4c 17 14.437 12.362 4.491 1.00 0.00 C +HETATM 405 C3 c4c 17 13.246 12.400 3.876 1.00 0.00 C +HETATM 406 C4 c4c 17 12.041 10.934 2.203 1.00 0.00 C +HETATM 407 H1 c4c 17 14.531 9.696 2.681 1.00 0.00 H +HETATM 408 C5 c4c 17 16.421 10.791 4.464 1.00 0.00 C +HETATM 409 H2 c4c 17 14.817 13.084 5.199 1.00 0.00 H +HETATM 410 H3 c4c 17 12.486 13.158 3.996 1.00 0.00 H +HETATM 411 H4 c4c 17 11.868 11.731 1.480 1.00 0.00 H +HETATM 412 H5 c4c 17 12.262 10.007 1.675 1.00 0.00 H +HETATM 413 H6 c4c 17 11.148 10.800 2.815 1.00 0.00 H +HETATM 414 C6 c4c 17 16.777 9.489 3.746 1.00 0.00 C +HETATM 415 H7 c4c 17 17.152 11.558 4.206 1.00 0.00 H +HETATM 416 H8 c4c 17 16.432 10.627 5.541 1.00 0.00 H +HETATM 417 C7 c4c 17 18.171 9.032 4.178 1.00 0.00 C +HETATM 418 H9 c4c 17 16.047 8.721 4.004 1.00 0.00 H +HETATM 419 H10 c4c 17 16.767 9.652 2.669 1.00 0.00 H +HETATM 420 C8 c4c 17 18.526 7.729 3.461 1.00 0.00 C +HETATM 421 H11 c4c 17 18.182 8.867 5.256 1.00 0.00 H +HETATM 422 H12 c4c 17 18.901 9.799 3.921 1.00 0.00 H +HETATM 423 H13 c4c 17 19.520 7.404 3.769 1.00 0.00 H +HETATM 424 H14 c4c 17 18.516 7.893 2.383 1.00 0.00 H +HETATM 425 H15 c4c 17 17.797 6.961 3.718 1.00 0.00 H +HETATM 426 N1 c4c 18 20.879 15.808 18.348 1.00 0.00 N +HETATM 427 C1 c4c 18 21.901 16.150 17.594 1.00 0.00 C +HETATM 428 N2 c4c 18 22.383 15.087 16.988 1.00 0.00 N +HETATM 429 C2 c4c 18 21.630 13.999 17.374 1.00 0.00 C +HETATM 430 C3 c4c 18 20.693 14.449 18.221 1.00 0.00 C +HETATM 431 C4 c4c 18 20.074 16.707 19.181 1.00 0.00 C +HETATM 432 H1 c4c 18 22.287 17.153 17.487 1.00 0.00 H +HETATM 433 C5 c4c 18 23.521 15.055 16.065 1.00 0.00 C +HETATM 434 H2 c4c 18 21.768 12.977 17.054 1.00 0.00 H +HETATM 435 H3 c4c 18 19.934 13.857 18.712 1.00 0.00 H +HETATM 436 H4 c4c 18 20.138 16.392 20.222 1.00 0.00 H +HETATM 437 H5 c4c 18 20.449 17.726 19.085 1.00 0.00 H +HETATM 438 H6 c4c 18 19.034 16.671 18.854 1.00 0.00 H +HETATM 439 C6 c4c 18 24.083 16.467 15.899 1.00 0.00 C +HETATM 440 H7 c4c 18 24.295 14.400 16.464 1.00 0.00 H +HETATM 441 H8 c4c 18 23.192 14.679 15.096 1.00 0.00 H +HETATM 442 C7 c4c 18 25.270 16.434 14.935 1.00 0.00 C +HETATM 443 H9 c4c 18 23.309 17.122 15.499 1.00 0.00 H +HETATM 444 H10 c4c 18 24.413 16.843 16.867 1.00 0.00 H +HETATM 445 C8 c4c 18 25.832 17.846 14.769 1.00 0.00 C +HETATM 446 H11 c4c 18 24.941 16.058 13.966 1.00 0.00 H +HETATM 447 H12 c4c 18 26.045 15.779 15.334 1.00 0.00 H +HETATM 448 H13 c4c 18 26.678 17.822 14.082 1.00 0.00 H +HETATM 449 H14 c4c 18 26.162 18.222 15.738 1.00 0.00 H +HETATM 450 H15 c4c 18 25.058 18.501 14.370 1.00 0.00 H +HETATM 451 N1 c4c 19 20.102 14.223 25.618 1.00 0.00 N +HETATM 452 C1 c4c 19 20.433 12.950 25.644 1.00 0.00 C +HETATM 453 N2 c4c 19 21.742 12.830 25.606 1.00 0.00 N +HETATM 454 C2 c4c 19 22.285 14.095 25.553 1.00 0.00 C +HETATM 455 C3 c4c 19 21.262 14.963 25.561 1.00 0.00 C +HETATM 456 C4 c4c 19 18.741 14.769 25.645 1.00 0.00 C +HETATM 457 H1 c4c 19 19.735 12.128 25.689 1.00 0.00 H +HETATM 458 C5 c4c 19 22.499 11.574 25.619 1.00 0.00 C +HETATM 459 H2 c4c 19 23.335 14.342 25.513 1.00 0.00 H +HETATM 460 H3 c4c 19 21.335 16.040 25.527 1.00 0.00 H +HETATM 461 H4 c4c 19 18.567 15.355 24.743 1.00 0.00 H +HETATM 462 H5 c4c 19 18.022 13.951 25.691 1.00 0.00 H +HETATM 463 H6 c4c 19 18.623 15.406 26.521 1.00 0.00 H +HETATM 464 C6 c4c 19 21.528 10.394 25.683 1.00 0.00 C +HETATM 465 H7 c4c 19 23.098 11.502 24.711 1.00 0.00 H +HETATM 466 H8 c4c 19 23.154 11.553 26.489 1.00 0.00 H +HETATM 467 C7 c4c 19 22.318 9.085 25.695 1.00 0.00 C +HETATM 468 H9 c4c 19 20.929 10.465 26.590 1.00 0.00 H +HETATM 469 H10 c4c 19 20.873 10.414 24.812 1.00 0.00 H +HETATM 470 C8 c4c 19 21.347 7.905 25.760 1.00 0.00 C +HETATM 471 H11 c4c 19 22.973 9.063 26.566 1.00 0.00 H +HETATM 472 H12 c4c 19 22.917 9.013 24.788 1.00 0.00 H +HETATM 473 H13 c4c 19 21.910 6.971 25.769 1.00 0.00 H +HETATM 474 H14 c4c 19 20.692 7.925 24.889 1.00 0.00 H +HETATM 475 H15 c4c 19 20.748 7.976 26.667 1.00 0.00 H +HETATM 476 N1 c4c 20 20.910 19.672 7.592 1.00 0.00 N +HETATM 477 C1 c4c 20 21.916 20.176 8.273 1.00 0.00 C +HETATM 478 N2 c4c 20 22.822 19.246 8.481 1.00 0.00 N +HETATM 479 C2 c4c 20 22.376 18.078 7.902 1.00 0.00 C +HETATM 480 C3 c4c 20 21.184 18.344 7.348 1.00 0.00 C +HETATM 481 C4 c4c 20 19.704 20.388 7.162 1.00 0.00 C +HETATM 482 H1 c4c 20 21.986 21.199 8.610 1.00 0.00 H +HETATM 483 C5 c4c 20 24.088 19.414 9.201 1.00 0.00 C +HETATM 484 H2 c4c 20 22.889 17.128 7.896 1.00 0.00 H +HETATM 485 H3 c4c 20 20.556 17.647 6.811 1.00 0.00 H +HETATM 486 H4 c4c 20 18.825 19.913 7.597 1.00 0.00 H +HETATM 487 H5 c4c 20 19.759 21.424 7.495 1.00 0.00 H +HETATM 488 H6 c4c 20 19.632 20.359 6.075 1.00 0.00 H +HETATM 489 C6 c4c 20 24.210 20.858 9.689 1.00 0.00 C +HETATM 490 H7 c4c 20 24.112 18.739 10.057 1.00 0.00 H +HETATM 491 H8 c4c 20 24.919 19.185 8.535 1.00 0.00 H +HETATM 492 C7 c4c 20 25.530 21.034 10.441 1.00 0.00 C +HETATM 493 H9 c4c 20 24.186 21.534 8.834 1.00 0.00 H +HETATM 494 H10 c4c 20 23.379 21.088 10.356 1.00 0.00 H +HETATM 495 C8 c4c 20 25.651 22.478 10.928 1.00 0.00 C +HETATM 496 H11 c4c 20 26.361 20.805 9.774 1.00 0.00 H +HETATM 497 H12 c4c 20 25.554 20.359 11.296 1.00 0.00 H +HETATM 498 H13 c4c 20 26.592 22.603 11.464 1.00 0.00 H +HETATM 499 H14 c4c 20 24.821 22.708 11.595 1.00 0.00 H +HETATM 500 H15 c4c 20 25.628 23.154 10.073 1.00 0.00 H +HETATM 501 C1 tf2 21 22.889 6.216 3.709 1.00 0.00 C +HETATM 502 F1 tf2 21 21.763 5.995 3.031 1.00 0.00 F +HETATM 503 F2 tf2 21 23.805 6.613 2.828 1.00 0.00 F +HETATM 504 F3 tf2 21 22.625 7.163 4.607 1.00 0.00 F +HETATM 505 S1 tf2 21 23.470 4.717 4.557 1.00 0.00 S +HETATM 506 N tf2 21 24.908 5.243 5.296 1.00 0.00 N +HETATM 507 O1 tf2 21 22.383 4.424 5.459 1.00 0.00 O +HETATM 508 O2 tf2 21 23.640 3.785 3.469 1.00 0.00 O +HETATM 509 S2 tf2 21 24.869 5.892 6.867 1.00 0.00 S +HETATM 510 O3 tf2 21 23.556 6.489 6.928 1.00 0.00 O +HETATM 511 O4 tf2 21 25.971 6.823 6.850 1.00 0.00 O +HETATM 512 C2 tf2 21 25.106 4.422 7.909 1.00 0.00 C +HETATM 513 F4 tf2 21 26.282 3.892 7.578 1.00 0.00 F +HETATM 514 F5 tf2 21 24.099 3.590 7.648 1.00 0.00 F +HETATM 515 F6 tf2 21 25.089 4.833 9.176 1.00 0.00 F +HETATM 516 C1 tf2 22 12.277 19.306 17.720 1.00 0.00 C +HETATM 517 F1 tf2 22 11.739 19.728 16.578 1.00 0.00 F +HETATM 518 F2 tf2 22 12.667 20.388 18.392 1.00 0.00 F +HETATM 519 F3 tf2 22 11.331 18.634 18.374 1.00 0.00 F +HETATM 520 S1 tf2 22 13.706 18.220 17.433 1.00 0.00 S +HETATM 521 N tf2 22 14.223 17.862 19.012 1.00 0.00 N +HETATM 522 O1 tf2 22 13.122 17.117 16.709 1.00 0.00 O +HETATM 523 O2 tf2 22 14.593 19.063 16.668 1.00 0.00 O +HETATM 524 S2 tf2 22 13.594 16.509 19.827 1.00 0.00 S +HETATM 525 O3 tf2 22 12.269 16.392 19.267 1.00 0.00 O +HETATM 526 O4 tf2 22 13.647 16.920 21.209 1.00 0.00 O +HETATM 527 C2 tf2 22 14.756 15.190 19.361 1.00 0.00 C +HETATM 528 F4 tf2 22 15.961 15.561 19.790 1.00 0.00 F +HETATM 529 F5 tf2 22 14.716 15.084 18.034 1.00 0.00 F +HETATM 530 F6 tf2 22 14.342 14.074 19.958 1.00 0.00 F +HETATM 531 C1 tf2 23 3.745 8.918 12.922 1.00 0.00 C +HETATM 532 F1 tf2 23 2.972 8.285 13.803 1.00 0.00 F +HETATM 533 F2 tf2 23 3.003 9.144 11.840 1.00 0.00 F +HETATM 534 F3 tf2 23 4.142 10.054 13.494 1.00 0.00 F +HETATM 535 S1 tf2 23 5.200 7.927 12.466 1.00 0.00 S +HETATM 536 N tf2 23 5.981 8.918 11.327 1.00 0.00 N +HETATM 537 O1 tf2 23 5.885 7.775 13.727 1.00 0.00 O +HETATM 538 O2 tf2 23 4.606 6.724 11.935 1.00 0.00 O +HETATM 539 S2 tf2 23 7.143 10.048 11.838 1.00 0.00 S +HETATM 540 O3 tf2 23 6.688 10.389 13.164 1.00 0.00 O +HETATM 541 O4 tf2 23 7.020 11.095 10.853 1.00 0.00 O +HETATM 542 C2 tf2 23 8.687 9.089 11.767 1.00 0.00 C +HETATM 543 F4 tf2 23 8.844 8.693 10.505 1.00 0.00 F +HETATM 544 F5 tf2 23 8.544 8.055 12.595 1.00 0.00 F +HETATM 545 F6 tf2 23 9.670 9.900 12.155 1.00 0.00 F +HETATM 546 C1 tf2 24 9.460 5.112 23.544 1.00 0.00 C +HETATM 547 F1 tf2 24 10.000 3.908 23.361 1.00 0.00 F +HETATM 548 F2 tf2 24 8.293 5.119 22.903 1.00 0.00 F +HETATM 549 F3 tf2 24 9.303 5.276 24.856 1.00 0.00 F +HETATM 550 S1 tf2 24 10.522 6.434 22.889 1.00 0.00 S +HETATM 551 N tf2 24 9.609 7.833 23.202 1.00 0.00 N +HETATM 552 O1 tf2 24 11.724 6.291 23.674 1.00 0.00 O +HETATM 553 O2 tf2 24 10.648 6.076 21.496 1.00 0.00 O +HETATM 554 S2 tf2 24 9.802 8.662 24.674 1.00 0.00 S +HETATM 555 O3 tf2 24 10.168 7.605 25.585 1.00 0.00 O +HETATM 556 O4 tf2 24 8.495 9.236 24.885 1.00 0.00 O +HETATM 557 C2 tf2 24 11.122 9.851 24.288 1.00 0.00 C +HETATM 558 F4 tf2 24 10.679 10.620 23.295 1.00 0.00 F +HETATM 559 F5 tf2 24 12.192 9.145 23.927 1.00 0.00 F +HETATM 560 F6 tf2 24 11.348 10.558 25.395 1.00 0.00 F +HETATM 561 C1 tf2 25 7.860 13.267 7.051 1.00 0.00 C +HETATM 562 F1 tf2 25 6.553 13.476 6.906 1.00 0.00 F +HETATM 563 F2 tf2 25 8.038 11.951 7.158 1.00 0.00 F +HETATM 564 F3 tf2 25 8.458 13.759 5.967 1.00 0.00 F +HETATM 565 S1 tf2 25 8.515 14.091 8.534 1.00 0.00 S +HETATM 566 N tf2 25 10.155 13.645 8.513 1.00 0.00 N +HETATM 567 O1 tf2 25 8.249 15.484 8.263 1.00 0.00 O +HETATM 568 O2 tf2 25 7.728 13.506 9.592 1.00 0.00 O +HETATM 569 S2 tf2 25 11.290 14.615 7.700 1.00 0.00 S +HETATM 570 O3 tf2 25 10.503 15.198 6.640 1.00 0.00 O +HETATM 571 O4 tf2 25 12.281 13.654 7.279 1.00 0.00 O +HETATM 572 C2 tf2 25 11.826 15.770 8.998 1.00 0.00 C +HETATM 573 F4 tf2 25 12.352 15.039 9.980 1.00 0.00 F +HETATM 574 F5 tf2 25 10.745 16.434 9.402 1.00 0.00 F +HETATM 575 F6 tf2 25 12.729 16.582 8.450 1.00 0.00 F +HETATM 576 C1 tf2 26 20.291 21.939 25.758 1.00 0.00 C +HETATM 577 F1 tf2 26 20.367 20.900 26.589 1.00 0.00 F +HETATM 578 F2 tf2 26 19.268 21.708 24.935 1.00 0.00 F +HETATM 579 F3 tf2 26 20.088 23.023 26.504 1.00 0.00 F +HETATM 580 S1 tf2 26 21.816 22.142 24.790 1.00 0.00 S +HETATM 581 N tf2 26 21.453 23.476 23.801 1.00 0.00 N +HETATM 582 O1 tf2 26 22.807 22.380 25.811 1.00 0.00 O +HETATM 583 O2 tf2 26 21.925 20.876 24.105 1.00 0.00 O +HETATM 584 S2 tf2 26 21.804 25.051 24.337 1.00 0.00 S +HETATM 585 O3 tf2 26 21.676 24.932 25.769 1.00 0.00 O +HETATM 586 O4 tf2 26 20.784 25.839 23.688 1.00 0.00 O +HETATM 587 C2 tf2 26 23.496 25.310 23.724 1.00 0.00 C +HETATM 588 F4 tf2 26 23.455 25.192 22.398 1.00 0.00 F +HETATM 589 F5 tf2 26 24.262 24.372 24.280 1.00 0.00 F +HETATM 590 F6 tf2 26 23.865 26.534 24.099 1.00 0.00 F +HETATM 591 C1 tf2 27 17.233 18.482 14.638 1.00 0.00 C +HETATM 592 F1 tf2 27 16.019 17.954 14.498 1.00 0.00 F +HETATM 593 F2 tf2 27 17.072 19.715 15.117 1.00 0.00 F +HETATM 594 F3 tf2 27 17.902 17.706 15.490 1.00 0.00 F +HETATM 595 S1 tf2 27 18.124 18.556 13.055 1.00 0.00 S +HETATM 596 N tf2 27 19.594 19.290 13.490 1.00 0.00 N +HETATM 597 O1 tf2 27 18.214 17.166 12.679 1.00 0.00 O +HETATM 598 O2 tf2 27 17.248 19.362 12.239 1.00 0.00 O +HETATM 599 S2 tf2 27 20.912 18.332 13.973 1.00 0.00 S +HETATM 600 O3 tf2 27 20.267 17.188 14.571 1.00 0.00 O +HETATM 601 O4 tf2 27 21.611 19.198 14.892 1.00 0.00 O +HETATM 602 C2 tf2 27 21.767 18.011 12.401 1.00 0.00 C +HETATM 603 F4 tf2 27 22.120 19.193 11.899 1.00 0.00 F +HETATM 604 F5 tf2 27 20.905 17.376 11.609 1.00 0.00 F +HETATM 605 F6 tf2 27 22.829 17.257 12.680 1.00 0.00 F +HETATM 606 C1 tf2 28 16.426 2.631 11.792 1.00 0.00 C +HETATM 607 F1 tf2 28 15.812 3.227 12.814 1.00 0.00 F +HETATM 608 F2 tf2 28 15.858 1.436 11.637 1.00 0.00 F +HETATM 609 F3 tf2 28 16.247 3.405 10.723 1.00 0.00 F +HETATM 610 S1 tf2 28 18.205 2.424 12.101 1.00 0.00 S +HETATM 611 N tf2 28 18.734 1.621 10.699 1.00 0.00 N +HETATM 612 O1 tf2 28 18.661 3.785 12.244 1.00 0.00 O +HETATM 613 O2 tf2 28 18.225 1.635 13.310 1.00 0.00 O +HETATM 614 S2 tf2 28 19.262 2.518 9.355 1.00 0.00 S +HETATM 615 O3 tf2 28 18.483 3.728 9.458 1.00 0.00 O +HETATM 616 O4 tf2 28 18.922 1.656 8.248 1.00 0.00 O +HETATM 617 C2 tf2 28 21.041 2.706 9.677 1.00 0.00 C +HETATM 618 F4 tf2 28 21.559 1.481 9.741 1.00 0.00 F +HETATM 619 F5 tf2 28 21.163 3.354 10.835 1.00 0.00 F +HETATM 620 F6 tf2 28 21.551 3.405 8.664 1.00 0.00 F +HETATM 621 C1 tf2 29 13.480 2.617 17.742 1.00 0.00 C +HETATM 622 F1 tf2 29 13.885 1.452 17.238 1.00 0.00 F +HETATM 623 F2 tf2 29 14.313 2.923 18.736 1.00 0.00 F +HETATM 624 F3 tf2 29 13.538 3.511 16.756 1.00 0.00 F +HETATM 625 S1 tf2 29 11.780 2.523 18.379 1.00 0.00 S +HETATM 626 N tf2 29 11.526 4.089 18.990 1.00 0.00 N +HETATM 627 O1 tf2 29 11.020 2.188 17.199 1.00 0.00 O +HETATM 628 O2 tf2 29 11.873 1.479 19.371 1.00 0.00 O +HETATM 629 S2 tf2 29 10.884 5.300 17.984 1.00 0.00 S +HETATM 630 O3 tf2 29 11.361 4.911 16.679 1.00 0.00 O +HETATM 631 O4 tf2 29 11.472 6.502 18.524 1.00 0.00 O +HETATM 632 C2 tf2 29 9.094 5.123 18.244 1.00 0.00 C +HETATM 633 F4 tf2 29 8.864 5.326 19.541 1.00 0.00 F +HETATM 634 F5 tf2 29 8.764 3.887 17.873 1.00 0.00 F +HETATM 635 F6 tf2 29 8.496 6.042 17.488 1.00 0.00 F +HETATM 636 C1 tf2 30 21.450 9.782 9.275 1.00 0.00 C +HETATM 637 F1 tf2 30 22.768 9.768 9.086 1.00 0.00 F +HETATM 638 F2 tf2 30 21.065 11.057 9.254 1.00 0.00 F +HETATM 639 F3 tf2 30 20.904 9.086 8.279 1.00 0.00 F +HETATM 640 S1 tf2 30 20.987 9.033 10.865 1.00 0.00 S +HETATM 641 N tf2 30 19.296 9.211 10.881 1.00 0.00 N +HETATM 642 O1 tf2 30 21.466 7.679 10.727 1.00 0.00 O +HETATM 643 O2 tf2 30 21.703 9.848 11.817 1.00 0.00 O +HETATM 644 S2 tf2 30 18.308 7.990 10.230 1.00 0.00 S +HETATM 645 O3 tf2 30 19.143 7.425 9.198 1.00 0.00 O +HETATM 646 O4 tf2 30 17.161 8.730 9.762 1.00 0.00 O +HETATM 647 C2 tf2 30 18.009 6.915 11.666 1.00 0.00 C +HETATM 648 F4 tf2 30 17.404 7.657 12.592 1.00 0.00 F +HETATM 649 F5 tf2 30 19.196 6.478 12.082 1.00 0.00 F +HETATM 650 F6 tf2 30 17.233 5.915 11.251 1.00 0.00 F +HETATM 651 C1 tf2 31 12.797 14.235 13.978 1.00 0.00 C +HETATM 652 F1 tf2 31 13.188 15.087 13.032 1.00 0.00 F +HETATM 653 F2 tf2 31 12.950 13.007 13.488 1.00 0.00 F +HETATM 654 F3 tf2 31 13.575 14.444 15.039 1.00 0.00 F +HETATM 655 S1 tf2 31 11.057 14.493 14.440 1.00 0.00 S +HETATM 656 N tf2 31 10.800 13.282 15.605 1.00 0.00 N +HETATM 657 O1 tf2 31 11.062 15.845 14.943 1.00 0.00 O +HETATM 658 O2 tf2 31 10.367 14.301 13.187 1.00 0.00 O +HETATM 659 S2 tf2 31 11.090 13.609 17.248 1.00 0.00 S +HETATM 660 O3 tf2 31 12.144 14.593 17.192 1.00 0.00 O +HETATM 661 O4 tf2 31 11.477 12.317 17.762 1.00 0.00 O +HETATM 662 C2 tf2 31 9.478 14.225 17.821 1.00 0.00 C +HETATM 663 F4 tf2 31 8.592 13.252 17.617 1.00 0.00 F +HETATM 664 F5 tf2 31 9.195 15.309 17.101 1.00 0.00 F +HETATM 665 F6 tf2 31 9.606 14.512 19.115 1.00 0.00 F +HETATM 666 C1 tf2 32 14.034 9.379 18.744 1.00 0.00 C +HETATM 667 F1 tf2 32 14.459 10.540 18.250 1.00 0.00 F +HETATM 668 F2 tf2 32 12.703 9.429 18.772 1.00 0.00 F +HETATM 669 F3 tf2 32 14.474 8.422 17.928 1.00 0.00 F +HETATM 670 S1 tf2 32 14.667 9.085 20.422 1.00 0.00 S +HETATM 671 N tf2 32 13.961 7.593 20.830 1.00 0.00 N +HETATM 672 O1 tf2 32 16.096 9.059 20.220 1.00 0.00 O +HETATM 673 O2 tf2 32 14.167 10.226 21.151 1.00 0.00 O +HETATM 674 S2 tf2 32 14.772 6.143 20.471 1.00 0.00 S +HETATM 675 O3 tf2 32 15.527 6.488 19.290 1.00 0.00 O +HETATM 676 O4 tf2 32 13.685 5.218 20.262 1.00 0.00 O +HETATM 677 C2 tf2 32 15.760 5.859 21.971 1.00 0.00 C +HETATM 678 F4 tf2 32 14.906 5.758 22.989 1.00 0.00 F +HETATM 679 F5 tf2 32 16.571 6.907 22.110 1.00 0.00 F +HETATM 680 F6 tf2 32 16.440 4.730 21.784 1.00 0.00 F +HETATM 681 C1 tf2 33 7.749 25.316 10.453 1.00 0.00 C +HETATM 682 F1 tf2 33 8.731 24.625 11.031 1.00 0.00 F +HETATM 683 F2 tf2 33 8.038 26.607 10.603 1.00 0.00 F +HETATM 684 F3 tf2 33 7.725 24.962 9.169 1.00 0.00 F +HETATM 685 S1 tf2 33 6.136 24.960 11.212 1.00 0.00 S +HETATM 686 N tf2 33 5.085 25.974 10.342 1.00 0.00 N +HETATM 687 O1 tf2 33 5.977 23.547 10.966 1.00 0.00 O +HETATM 688 O2 tf2 33 6.350 25.327 12.591 1.00 0.00 O +HETATM 689 S2 tf2 33 4.335 25.407 8.926 1.00 0.00 S +HETATM 690 O3 tf2 33 5.299 24.462 8.416 1.00 0.00 O +HETATM 691 O4 tf2 33 4.179 26.612 8.148 1.00 0.00 O +HETATM 692 C2 tf2 33 2.792 24.683 9.558 1.00 0.00 C +HETATM 693 F4 tf2 33 2.121 25.660 10.166 1.00 0.00 F +HETATM 694 F5 tf2 33 3.133 23.715 10.408 1.00 0.00 F +HETATM 695 F6 tf2 33 2.125 24.205 8.509 1.00 0.00 F +HETATM 696 C1 tf2 34 21.457 2.484 17.472 1.00 0.00 C +HETATM 697 F1 tf2 34 22.341 1.487 17.468 1.00 0.00 F +HETATM 698 F2 tf2 34 20.253 1.939 17.633 1.00 0.00 F +HETATM 699 F3 tf2 34 21.776 3.286 18.486 1.00 0.00 F +HETATM 700 S1 tf2 34 21.495 3.425 15.917 1.00 0.00 S +HETATM 701 N tf2 34 20.276 4.585 16.155 1.00 0.00 N +HETATM 702 O1 tf2 34 22.843 3.940 15.894 1.00 0.00 O +HETATM 703 O2 tf2 34 21.203 2.414 14.929 1.00 0.00 O +HETATM 704 S2 tf2 34 20.656 6.086 16.857 1.00 0.00 S +HETATM 705 O3 tf2 34 21.766 5.759 17.718 1.00 0.00 O +HETATM 706 O4 tf2 34 19.431 6.437 17.533 1.00 0.00 O +HETATM 707 C2 tf2 34 21.067 7.107 15.409 1.00 0.00 C +HETATM 708 F4 tf2 34 19.986 7.137 14.632 1.00 0.00 F +HETATM 709 F5 tf2 34 22.098 6.524 14.799 1.00 0.00 F +HETATM 710 F6 tf2 34 21.383 8.319 15.862 1.00 0.00 F +HETATM 711 C1 tf2 35 15.341 19.635 23.783 1.00 0.00 C +HETATM 712 F1 tf2 35 14.200 19.765 24.459 1.00 0.00 F +HETATM 713 F2 tf2 35 16.321 20.046 24.586 1.00 0.00 F +HETATM 714 F3 tf2 35 15.466 18.346 23.471 1.00 0.00 F +HETATM 715 S1 tf2 35 15.342 20.632 22.263 1.00 0.00 S +HETATM 716 N tf2 35 16.887 20.329 21.622 1.00 0.00 N +HETATM 717 O1 tf2 35 14.242 20.069 21.517 1.00 0.00 O +HETATM 718 O2 tf2 35 15.131 21.969 22.762 1.00 0.00 O +HETATM 719 S2 tf2 35 17.124 19.031 20.550 1.00 0.00 S +HETATM 720 O3 tf2 35 16.128 18.080 20.982 1.00 0.00 O +HETATM 721 O4 tf2 35 18.493 18.654 20.809 1.00 0.00 O +HETATM 722 C2 tf2 35 16.820 19.795 18.929 1.00 0.00 C +HETATM 723 F4 tf2 35 17.709 20.777 18.786 1.00 0.00 F +HETATM 724 F5 tf2 35 15.571 20.258 18.942 1.00 0.00 F +HETATM 725 F6 tf2 35 16.984 18.844 18.011 1.00 0.00 F +HETATM 726 C1 tf2 36 14.832 20.317 2.550 1.00 0.00 C +HETATM 727 F1 tf2 36 15.180 21.492 2.029 1.00 0.00 F +HETATM 728 F2 tf2 36 14.003 20.566 3.562 1.00 0.00 F +HETATM 729 F3 tf2 36 14.236 19.621 1.583 1.00 0.00 F +HETATM 730 S1 tf2 36 16.276 19.395 3.161 1.00 0.00 S +HETATM 731 N tf2 36 15.573 17.985 3.799 1.00 0.00 N +HETATM 732 O1 tf2 36 17.060 19.209 1.964 1.00 0.00 O +HETATM 733 O2 tf2 36 16.838 20.301 4.134 1.00 0.00 O +HETATM 734 S2 tf2 36 15.356 16.621 2.808 1.00 0.00 S +HETATM 735 O3 tf2 36 15.169 17.207 1.502 1.00 0.00 O +HETATM 736 O4 tf2 36 14.185 16.000 3.379 1.00 0.00 O +HETATM 737 C2 tf2 36 16.912 15.711 3.039 1.00 0.00 C +HETATM 738 F4 tf2 36 17.008 15.421 4.335 1.00 0.00 F +HETATM 739 F5 tf2 36 17.898 16.512 2.638 1.00 0.00 F +HETATM 740 F6 tf2 36 16.837 14.610 2.292 1.00 0.00 F +HETATM 741 C1 tf2 37 10.147 9.785 7.868 1.00 0.00 C +HETATM 742 F1 tf2 37 10.359 10.435 9.011 1.00 0.00 F +HETATM 743 F2 tf2 37 8.866 9.423 7.855 1.00 0.00 F +HETATM 744 F3 tf2 37 10.431 10.631 6.879 1.00 0.00 F +HETATM 745 S1 tf2 37 11.198 8.309 7.726 1.00 0.00 S +HETATM 746 N tf2 37 10.716 7.652 6.234 1.00 0.00 N +HETATM 747 O1 tf2 37 12.529 8.866 7.755 1.00 0.00 O +HETATM 748 O2 tf2 37 10.823 7.542 8.889 1.00 0.00 O +HETATM 749 S2 tf2 37 11.504 8.123 4.803 1.00 0.00 S +HETATM 750 O3 tf2 37 11.915 9.474 5.100 1.00 0.00 O +HETATM 751 O4 tf2 37 10.462 7.996 3.813 1.00 0.00 O +HETATM 752 C2 tf2 37 12.851 6.909 4.675 1.00 0.00 C +HETATM 753 F4 tf2 37 12.288 5.704 4.605 1.00 0.00 F +HETATM 754 F5 tf2 37 13.601 7.040 5.768 1.00 0.00 F +HETATM 755 F6 tf2 37 13.536 7.199 3.570 1.00 0.00 F +HETATM 756 C1 tf2 38 25.193 9.770 14.875 1.00 0.00 C +HETATM 757 F1 tf2 38 24.724 8.845 15.711 1.00 0.00 F +HETATM 758 F2 tf2 38 26.369 10.172 15.356 1.00 0.00 F +HETATM 759 F3 tf2 38 25.320 9.192 13.682 1.00 0.00 F +HETATM 760 S1 tf2 38 24.070 11.194 14.745 1.00 0.00 S +HETATM 761 N tf2 38 24.900 12.224 13.677 1.00 0.00 N +HETATM 762 O1 tf2 38 22.866 10.598 14.219 1.00 0.00 O +HETATM 763 O2 tf2 38 23.987 11.655 16.110 1.00 0.00 O +HETATM 764 S2 tf2 38 24.638 12.101 12.002 1.00 0.00 S +HETATM 765 O3 tf2 38 24.316 10.704 11.835 1.00 0.00 O +HETATM 766 O4 tf2 38 25.907 12.513 11.453 1.00 0.00 O +HETATM 767 C2 tf2 38 23.260 13.256 11.730 1.00 0.00 C +HETATM 768 F4 tf2 38 23.675 14.460 12.120 1.00 0.00 F +HETATM 769 F5 tf2 38 22.237 12.825 12.465 1.00 0.00 F +HETATM 770 F6 tf2 38 22.978 13.229 10.428 1.00 0.00 F +HETATM 771 C1 tf2 39 2.616 17.588 15.908 1.00 0.00 C +HETATM 772 F1 tf2 39 1.497 18.291 16.071 1.00 0.00 F +HETATM 773 F2 tf2 39 2.382 16.697 14.945 1.00 0.00 F +HETATM 774 F3 tf2 39 3.573 18.448 15.562 1.00 0.00 F +HETATM 775 S1 tf2 39 3.098 16.723 17.432 1.00 0.00 S +HETATM 776 N tf2 39 4.499 15.885 16.956 1.00 0.00 N +HETATM 777 O1 tf2 39 3.312 17.810 18.357 1.00 0.00 O +HETATM 778 O2 tf2 39 1.946 15.897 17.704 1.00 0.00 O +HETATM 779 S2 tf2 39 6.024 16.620 17.112 1.00 0.00 S +HETATM 780 O3 tf2 39 5.716 18.021 16.951 1.00 0.00 O +HETATM 781 O4 tf2 39 6.773 16.024 16.033 1.00 0.00 O +HETATM 782 C2 tf2 39 6.535 16.122 18.784 1.00 0.00 C +HETATM 783 F4 tf2 39 6.578 14.791 18.801 1.00 0.00 F +HETATM 784 F5 tf2 39 5.622 16.597 19.630 1.00 0.00 F +HETATM 785 F6 tf2 39 7.735 16.657 19.003 1.00 0.00 F +HETATM 786 C1 tf2 40 15.089 25.273 23.864 1.00 0.00 C +HETATM 787 F1 tf2 40 16.411 25.116 23.868 1.00 0.00 F +HETATM 788 F2 tf2 40 14.850 26.583 23.846 1.00 0.00 F +HETATM 789 F3 tf2 40 14.625 24.672 22.770 1.00 0.00 F +HETATM 790 S1 tf2 40 14.317 24.534 25.336 1.00 0.00 S +HETATM 791 N tf2 40 12.672 24.900 25.115 1.00 0.00 N +HETATM 792 O1 tf2 40 14.664 23.140 25.206 1.00 0.00 O +HETATM 793 O2 tf2 40 14.967 25.235 26.417 1.00 0.00 O +HETATM 794 S2 tf2 40 11.666 23.818 24.274 1.00 0.00 S +HETATM 795 O3 tf2 40 12.580 23.194 23.348 1.00 0.00 O +HETATM 796 O4 tf2 40 10.687 24.696 23.680 1.00 0.00 O +HETATM 797 C2 tf2 40 11.044 22.742 25.601 1.00 0.00 C +HETATM 798 F4 tf2 40 10.392 23.520 26.463 1.00 0.00 F +HETATM 799 F5 tf2 40 12.103 22.162 26.163 1.00 0.00 F +HETATM 800 F6 tf2 40 10.235 21.848 25.033 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 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451 456 +CONECT 452 457 +CONECT 453 458 +CONECT 454 459 +CONECT 455 460 +CONECT 456 461 +CONECT 456 462 +CONECT 456 463 +CONECT 458 464 +CONECT 458 465 +CONECT 458 466 +CONECT 464 467 +CONECT 464 468 +CONECT 464 469 +CONECT 467 470 +CONECT 467 471 +CONECT 467 472 +CONECT 470 473 +CONECT 470 474 +CONECT 470 475 +CONECT 451 455 +CONECT 476 477 +CONECT 477 478 +CONECT 478 479 +CONECT 479 480 +CONECT 476 481 +CONECT 477 482 +CONECT 478 483 +CONECT 479 484 +CONECT 480 485 +CONECT 481 486 +CONECT 481 487 +CONECT 481 488 +CONECT 483 489 +CONECT 483 490 +CONECT 483 491 +CONECT 489 492 +CONECT 489 493 +CONECT 489 494 +CONECT 492 495 +CONECT 492 496 +CONECT 492 497 +CONECT 495 498 +CONECT 495 499 +CONECT 495 500 +CONECT 476 480 +CONECT 501 502 +CONECT 501 503 +CONECT 501 504 +CONECT 501 505 +CONECT 505 506 +CONECT 505 507 +CONECT 505 508 +CONECT 506 509 +CONECT 509 510 +CONECT 509 511 +CONECT 509 512 +CONECT 512 513 +CONECT 512 514 +CONECT 512 515 +CONECT 516 517 +CONECT 516 518 +CONECT 516 519 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584 586 +CONECT 584 587 +CONECT 587 588 +CONECT 587 589 +CONECT 587 590 +CONECT 591 592 +CONECT 591 593 +CONECT 591 594 +CONECT 591 595 +CONECT 595 596 +CONECT 595 597 +CONECT 595 598 +CONECT 596 599 +CONECT 599 600 +CONECT 599 601 +CONECT 599 602 +CONECT 602 603 +CONECT 602 604 +CONECT 602 605 +CONECT 606 607 +CONECT 606 608 +CONECT 606 609 +CONECT 606 610 +CONECT 610 611 +CONECT 610 612 +CONECT 610 613 +CONECT 611 614 +CONECT 614 615 +CONECT 614 616 +CONECT 614 617 +CONECT 617 618 +CONECT 617 619 +CONECT 617 620 +CONECT 621 622 +CONECT 621 623 +CONECT 621 624 +CONECT 621 625 +CONECT 625 626 +CONECT 625 627 +CONECT 625 628 +CONECT 626 629 +CONECT 629 630 +CONECT 629 631 +CONECT 629 632 +CONECT 632 633 +CONECT 632 634 +CONECT 632 635 +CONECT 636 637 +CONECT 636 638 +CONECT 636 639 +CONECT 636 640 +CONECT 640 641 +CONECT 640 642 +CONECT 640 643 +CONECT 641 644 +CONECT 644 645 +CONECT 644 646 +CONECT 644 647 +CONECT 647 648 +CONECT 647 649 +CONECT 647 650 +CONECT 651 652 +CONECT 651 653 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719 720 +CONECT 719 721 +CONECT 719 722 +CONECT 722 723 +CONECT 722 724 +CONECT 722 725 +CONECT 726 727 +CONECT 726 728 +CONECT 726 729 +CONECT 726 730 +CONECT 730 731 +CONECT 730 732 +CONECT 730 733 +CONECT 731 734 +CONECT 734 735 +CONECT 734 736 +CONECT 734 737 +CONECT 737 738 +CONECT 737 739 +CONECT 737 740 +CONECT 741 742 +CONECT 741 743 +CONECT 741 744 +CONECT 741 745 +CONECT 745 746 +CONECT 745 747 +CONECT 745 748 +CONECT 746 749 +CONECT 749 750 +CONECT 749 751 +CONECT 749 752 +CONECT 752 753 +CONECT 752 754 +CONECT 752 755 +CONECT 756 757 +CONECT 756 758 +CONECT 756 759 +CONECT 756 760 +CONECT 760 761 +CONECT 760 762 +CONECT 760 763 +CONECT 761 764 +CONECT 764 765 +CONECT 764 766 +CONECT 764 767 +CONECT 767 768 +CONECT 767 769 +CONECT 767 770 +CONECT 771 772 +CONECT 771 773 +CONECT 771 774 +CONECT 771 775 +CONECT 775 776 +CONECT 775 777 +CONECT 775 778 +CONECT 776 779 +CONECT 779 780 +CONECT 779 781 +CONECT 779 782 +CONECT 782 783 +CONECT 782 784 +CONECT 782 785 +CONECT 786 787 +CONECT 786 788 +CONECT 786 789 +CONECT 786 790 +CONECT 790 791 +CONECT 790 792 +CONECT 790 793 +CONECT 791 794 +CONECT 794 795 +CONECT 794 796 +CONECT 794 797 +CONECT 797 798 +CONECT 797 799 +CONECT 797 800 +END diff --git a/examples/data.lmp b/examples/data.lmp new file mode 100644 index 0000000..811c20a --- /dev/null +++ b/examples/data.lmp @@ -0,0 +1,3539 @@ +created by fftool + +1260 atoms +920 bonds +820 angles +480 dihedrals +7 atom types +5 bond types +6 angle types +4 dihedral types +0.000000 24.583942 xlo xhi +0.000000 24.583942 ylo yhi +0.000000 24.583942 zlo zhi + +Masses + + 1 12.011 # C3H + 2 12.011 # CTO + 3 1.008 # H + 4 15.999 # OH + 5 1.008 # HO + 6 1.008 # Hw + 7 15.999 # Ow + +Bond Coeffs + + 1 267.999522 1.529000 # CT-CT + 2 340.000000 1.090000 # CT-HC + 3 320.000000 1.410000 # CT-OH + 4 552.999522 0.945000 # HO-OH + 5 517.630258 1.000000 # Ow-Hw + +Angle Coeffs + + 1 37.500000 110.700000 # HC-CT-CT + 2 33.000000 107.800000 # HC-CT-HC + 3 50.000000 109.500000 # CT-CT-OH + 4 35.000000 109.500000 # HC-CT-OH + 5 55.000000 108.500000 # CT-OH-HO + 6 37.950526 109.470000 # Hw-Ow-Hw + +Dihedral Coeffs + + 1 0.000000 0.000000 0.300000 0.000000 # HC-CT-CT-HC + 2 0.000000 0.000000 0.467997 0.000000 # HC-CT-CT-OH + 3 -0.355999 -0.173996 0.491993 0.000000 # CT-CT-OH-HO + 4 0.000000 0.000000 0.450000 0.000000 # HC-CT-OH-HO + +Atoms + + 1 1 1 -0.180000 2.205595e+01 2.019684e+01 1.431615e+01 # C3H ethanol + 2 1 2 0.145000 2.222624e+01 2.134961e+01 1.342004e+01 # CTO ethanol + 3 1 3 0.060000 2.124909e+01 2.176021e+01 1.316568e+01 # H ethanol + 4 1 3 0.060000 2.303310e+01 1.978624e+01 1.457050e+01 # H ethanol + 5 1 3 0.060000 2.273401e+01 2.103093e+01 1.250970e+01 # H ethanol + 6 1 3 0.060000 2.154818e+01 2.051552e+01 1.522648e+01 # H ethanol + 7 1 4 -0.683000 2.299698e+01 2.233801e+01 1.406589e+01 # OH ethanol + 8 1 3 0.060000 2.146013e+01 1.943276e+01 1.381686e+01 # H ethanol + 9 1 5 0.418000 2.310645e+01 2.307907e+01 1.348982e+01 # HO ethanol + 10 2 1 -0.180000 4.939697e+00 1.868010e+01 2.214097e+01 # C3H ethanol + 11 2 2 0.145000 5.783557e+00 1.750024e+01 2.237916e+01 # CTO ethanol + 12 2 3 0.060000 6.580233e+00 1.775763e+01 2.307713e+01 # H ethanol + 13 2 3 0.060000 4.143021e+00 1.842272e+01 2.144300e+01 # H ethanol + 14 2 3 0.060000 6.219794e+00 1.716870e+01 2.143689e+01 # H ethanol + 15 2 3 0.060000 4.503460e+00 1.901165e+01 2.308324e+01 # H ethanol + 16 2 4 -0.683000 4.999254e+00 1.646287e+01 2.292398e+01 # OH ethanol + 17 2 3 0.060000 5.546002e+00 1.948204e+01 2.171980e+01 # H ethanol + 18 2 5 0.418000 5.541736e+00 1.570439e+01 2.307711e+01 # HO ethanol + 19 3 1 -0.180000 1.531995e+01 1.191686e+01 1.066933e+01 # C3H ethanol + 20 3 2 0.145000 1.609591e+01 1.070113e+01 1.038509e+01 # CTO ethanol + 21 3 3 0.060000 1.715971e+01 1.093857e+01 1.039192e+01 # H ethanol + 22 3 3 0.060000 1.425615e+01 1.167943e+01 1.066250e+01 # H ethanol + 23 3 3 0.060000 1.581723e+01 1.031231e+01 9.405670e+00 # H ethanol + 24 3 3 0.060000 1.559863e+01 1.230569e+01 1.164874e+01 # H ethanol + 25 3 4 -0.683000 1.582563e+01 9.729199e+00 1.137017e+01 # OH ethanol + 26 3 3 0.060000 1.552890e+01 1.266822e+01 9.907810e+00 # H ethanol + 27 3 5 0.418000 1.632445e+01 8.947658e+00 1.118744e+01 # HO ethanol + 28 4 1 -0.180000 4.919918e+00 3.961360e+00 6.704313e+00 # C3H ethanol + 29 4 2 0.145000 3.700732e+00 4.693061e+00 6.331352e+00 # CTO ethanol + 30 4 3 0.060000 3.689158e+00 4.855390e+00 5.253570e+00 # H ethanol + 31 4 3 0.060000 4.931492e+00 3.799031e+00 7.782095e+00 # H ethanol + 32 4 3 0.060000 3.682798e+00 5.655146e+00 6.843379e+00 # H ethanol + 33 4 3 0.060000 4.937853e+00 2.999276e+00 6.192286e+00 # H ethanol + 34 4 4 -0.683000 2.567820e+00 3.941376e+00 6.704956e+00 # OH ethanol + 35 4 3 0.060000 5.795715e+00 4.542451e+00 6.415498e+00 # H ethanol + 36 4 5 0.418000 1.784058e+00 4.411755e+00 6.465195e+00 # HO ethanol + 37 5 1 -0.180000 1.109474e+01 1.343474e+01 5.453131e+00 # C3H ethanol + 38 5 2 0.145000 1.012007e+01 1.442354e+01 4.970216e+00 # CTO ethanol + 39 5 3 0.060000 1.063843e+01 1.520196e+01 4.410339e+00 # H ethanol + 40 5 3 0.060000 1.057639e+01 1.265631e+01 6.013007e+00 # H ethanol + 41 5 3 0.060000 9.603712e+00 1.487040e+01 5.819796e+00 # H ethanol + 42 5 3 0.060000 1.161111e+01 1.298788e+01 4.603551e+00 # H ethanol + 43 5 4 -0.683000 9.181290e+00 1.378832e+01 4.131598e+00 # OH ethanol + 44 5 3 0.060000 1.182047e+01 1.392580e+01 6.101423e+00 # H ethanol + 45 5 5 0.418000 8.554719e+00 1.442397e+01 3.821152e+00 # HO ethanol + 46 6 1 -0.180000 1.540351e+01 2.254804e+00 1.567332e+01 # C3H ethanol + 47 6 2 0.145000 1.685681e+01 2.443140e+00 1.555780e+01 # CTO ethanol + 48 6 3 0.060000 1.736357e+01 1.501125e+00 1.576732e+01 # H ethanol + 49 6 3 0.060000 1.489675e+01 3.196820e+00 1.546380e+01 # H ethanol + 50 6 3 0.060000 1.718387e+01 3.197951e+00 1.627292e+01 # H ethanol + 51 6 3 0.060000 1.507645e+01 1.499993e+00 1.495820e+01 # H ethanol + 52 6 4 -0.683000 1.717417e+01 2.866208e+00 1.425074e+01 # OH ethanol + 53 6 3 0.060000 1.515818e+01 1.927751e+00 1.668374e+01 # H ethanol + 54 6 5 0.418000 1.810843e+01 2.987281e+00 1.417648e+01 # HO ethanol + 55 7 1 -0.180000 1.849508e+01 2.265686e+01 2.009518e+01 # C3H ethanol + 56 7 2 0.145000 1.840695e+01 2.119784e+01 1.993899e+01 # CTO ethanol + 57 7 3 0.060000 1.941076e+01 2.077495e+01 1.989859e+01 # H ethanol + 58 7 3 0.060000 1.749127e+01 2.307976e+01 2.013559e+01 # H ethanol + 59 7 3 0.060000 1.787651e+01 2.096206e+01 1.901643e+01 # H ethanol + 60 7 3 0.060000 1.902552e+01 2.289265e+01 2.101775e+01 # H ethanol + 61 7 4 -0.683000 1.770997e+01 2.064844e+01 2.103466e+01 # OH ethanol + 62 7 3 0.060000 1.903388e+01 2.308158e+01 1.924818e+01 # H ethanol + 63 7 5 0.418000 1.765332e+01 1.971050e+01 2.093425e+01 # HO ethanol + 64 8 1 -0.180000 1.956323e+01 7.007787e+00 1.822278e+01 # C3H ethanol + 65 8 2 0.145000 1.831089e+01 7.481875e+00 1.882923e+01 # CTO ethanol + 66 8 3 0.060000 1.746830e+01 6.950855e+00 1.838632e+01 # H ethanol + 67 8 3 0.060000 2.040582e+01 7.538807e+00 1.866569e+01 # H ethanol + 68 8 3 0.060000 1.820120e+01 8.551214e+00 1.864872e+01 # H ethanol + 69 8 3 0.060000 1.967292e+01 5.938448e+00 1.840329e+01 # H ethanol + 70 8 4 -0.683000 1.833979e+01 7.240901e+00 2.021819e+01 # OH ethanol + 71 8 3 0.060000 1.954088e+01 7.194072e+00 1.714905e+01 # H ethanol + 72 8 5 0.418000 1.753472e+01 7.545671e+00 2.060804e+01 # HO ethanol + 73 9 1 -0.180000 1.300736e+01 1.874611e+01 2.034255e+01 # C3H ethanol + 74 9 2 0.145000 1.224361e+01 1.763491e+01 1.975705e+01 # CTO ethanol + 75 9 3 0.060000 1.179967e+01 1.795533e+01 1.881453e+01 # H ethanol + 76 9 3 0.060000 1.345130e+01 1.842570e+01 2.128507e+01 # H ethanol + 77 9 3 0.060000 1.145448e+01 1.733309e+01 2.044573e+01 # H ethanol + 78 9 3 0.060000 1.379649e+01 1.904794e+01 1.965388e+01 # H ethanol + 79 9 4 -0.683000 1.310508e+01 1.654349e+01 1.952301e+01 # OH ethanol + 80 9 3 0.060000 1.234140e+01 1.958984e+01 2.052348e+01 # H ethanol + 81 9 5 0.418000 1.261410e+01 1.582914e+01 1.914661e+01 # HO ethanol + 82 10 1 -0.180000 6.601359e+00 2.213712e+01 8.243858e+00 # C3H ethanol + 83 10 2 0.145000 7.421663e+00 2.238317e+01 9.438622e+00 # CTO ethanol + 84 10 3 0.060000 7.585339e+00 2.144412e+01 9.967300e+00 # H ethanol + 85 10 3 0.060000 6.437683e+00 2.307616e+01 7.715179e+00 # H ethanol + 86 10 3 0.060000 6.906777e+00 2.308433e+01 1.009540e+01 # H ethanol + 87 10 3 0.060000 7.116245e+00 2.143595e+01 7.587075e+00 # H ethanol + 88 10 4 -0.683000 8.663922e+00 2.292723e+01 9.052759e+00 # OH ethanol + 89 10 3 0.060000 5.641033e+00 2.171653e+01 8.542149e+00 # H ethanol + 90 10 5 0.418000 9.191260e+00 2.308541e+01 9.820822e+00 # HO ethanol + 91 11 1 -0.180000 1.254724e+01 4.956501e+00 1.420488e+01 # C3H ethanol + 92 11 2 0.145000 1.167225e+01 3.792856e+00 1.440794e+01 # CTO ethanol + 93 11 3 0.060000 1.227499e+01 2.928807e+00 1.468764e+01 # H ethanol + 94 11 3 0.060000 1.194451e+01 5.820550e+00 1.392519e+01 # H ethanol + 95 11 3 0.060000 1.113441e+01 3.576567e+00 1.348488e+01 # H ethanol + 96 11 3 0.060000 1.308509e+01 5.172790e+00 1.512794e+01 # H ethanol + 97 11 4 -0.683000 1.074786e+01 4.072625e+00 1.543523e+01 # OH ethanol + 98 11 3 0.060000 1.326185e+01 4.740225e+00 1.341074e+01 # H ethanol + 99 11 5 0.418000 1.018536e+01 3.324567e+00 1.556576e+01 # HO ethanol + 100 12 1 -0.180000 1.992658e+01 1.442304e+01 2.142892e+01 # C3H ethanol + 101 12 2 0.145000 1.954250e+01 1.319932e+01 2.214718e+01 # CTO ethanol + 102 12 3 0.060000 1.900346e+01 1.253499e+01 2.147176e+01 # H ethanol + 103 12 3 0.060000 2.046563e+01 1.508737e+01 2.210434e+01 # H ethanol + 104 12 3 0.060000 1.890139e+01 1.345808e+01 2.298986e+01 # H ethanol + 105 12 3 0.060000 2.056770e+01 1.416428e+01 2.058624e+01 # H ethanol + 106 12 4 -0.683000 2.070022e+01 1.254852e+01 2.262074e+01 # OH ethanol + 107 12 3 0.060000 1.903161e+01 1.492614e+01 2.106283e+01 # H ethanol + 108 12 5 0.418000 2.045331e+01 1.176185e+01 2.308248e+01 # HO ethanol + 109 13 1 -0.180000 1.708304e+01 1.430862e+01 1.632839e+01 # C3H ethanol + 110 13 2 0.145000 1.600626e+01 1.524955e+01 1.666910e+01 # CTO ethanol + 111 13 3 0.060000 1.504464e+01 1.474014e+01 1.660664e+01 # H ethanol + 112 13 3 0.060000 1.804466e+01 1.481802e+01 1.639085e+01 # H ethanol + 113 13 3 0.060000 1.601966e+01 1.608624e+01 1.597063e+01 # H ethanol + 114 13 3 0.060000 1.706964e+01 1.347192e+01 1.702686e+01 # H ethanol + 115 13 4 -0.683000 1.619855e+01 1.572998e+01 1.798071e+01 # OH ethanol + 116 13 3 0.060000 1.693439e+01 1.393722e+01 1.531445e+01 # H ethanol + 117 13 5 0.418000 1.550633e+01 1.633486e+01 1.819974e+01 # HO ethanol + 118 14 1 -0.180000 1.266309e+01 6.799310e+00 1.960752e+01 # C3H ethanol + 119 14 2 0.145000 1.172508e+01 5.674131e+00 1.973003e+01 # CTO ethanol + 120 14 3 0.060000 1.125566e+01 5.484996e+00 1.876464e+01 # H ethanol + 121 14 3 0.060000 1.313250e+01 6.988444e+00 2.057291e+01 # H ethanol + 122 14 3 0.060000 1.095794e+01 5.918313e+00 2.046486e+01 # H ethanol + 123 14 3 0.060000 1.343023e+01 6.555128e+00 1.887270e+01 # H ethanol + 124 14 4 -0.683000 1.242366e+01 4.522135e+00 2.014596e+01 # OH ethanol + 125 14 3 0.060000 1.212305e+01 7.689859e+00 1.928599e+01 # H ethanol + 126 14 5 0.418000 1.182065e+01 3.798805e+00 2.022471e+01 # HO ethanol + 127 15 1 -0.180000 8.200015e+00 2.115696e+01 1.675786e+01 # C3H ethanol + 128 15 2 0.145000 7.334519e+00 2.027179e+01 1.596522e+01 # CTO ethanol + 129 15 3 0.060000 7.820203e+00 2.004188e+01 1.501688e+01 # H ethanol + 130 15 3 0.060000 7.714331e+00 2.138688e+01 1.770620e+01 # H ethanol + 131 15 3 0.060000 6.383162e+00 2.076846e+01 1.577459e+01 # H ethanol + 132 15 3 0.060000 9.151371e+00 2.066030e+01 1.694849e+01 # H ethanol + 133 15 4 -0.683000 7.105556e+00 1.907648e+01 1.667719e+01 # OH ethanol + 134 15 3 0.060000 8.377015e+00 2.208100e+01 1.620747e+01 # H ethanol + 135 15 5 0.418000 6.549166e+00 1.850744e+01 1.616763e+01 # HO ethanol + 136 16 1 -0.180000 9.457597e+00 1.708760e+01 1.334935e+01 # C3H ethanol + 137 16 2 0.145000 8.353467e+00 1.658317e+01 1.252029e+01 # CTO ethanol + 138 16 3 0.060000 7.852412e+00 1.741981e+01 1.203340e+01 # H ethanol + 139 16 3 0.060000 9.958651e+00 1.625095e+01 1.383624e+01 # H ethanol + 140 16 3 0.060000 7.640723e+00 1.604954e+01 1.314905e+01 # H ethanol + 141 16 3 0.060000 1.017034e+01 1.762122e+01 1.272059e+01 # H ethanol + 142 16 4 -0.683000 8.863043e+00 1.570665e+01 1.154042e+01 # OH ethanol + 143 16 3 0.060000 9.063669e+00 1.776519e+01 1.410684e+01 # H ethanol + 144 16 5 0.418000 8.153245e+00 1.538237e+01 1.100745e+01 # HO ethanol + 145 17 1 -0.180000 2.120746e+01 2.164329e+00 2.001726e+01 # C3H ethanol + 146 17 2 0.145000 2.249276e+01 2.443792e+00 1.936091e+01 # CTO ethanol + 147 17 3 0.060000 2.303522e+01 1.510348e+00 1.921084e+01 # H ethanol + 148 17 3 0.060000 2.066500e+01 3.097773e+00 2.016733e+01 # H ethanol + 149 17 3 0.060000 2.308438e+01 3.110396e+00 1.998838e+01 # H ethanol + 150 17 3 0.060000 2.061584e+01 1.497726e+00 1.938979e+01 # H ethanol + 151 17 4 -0.683000 2.226033e+01 3.057409e+00 1.811289e+01 # OH ethanol + 152 17 3 0.060000 2.138714e+01 1.689973e+00 2.098204e+01 # H ethanol + 153 17 5 0.418000 2.308659e+01 3.237063e+00 1.769095e+01 # HO ethanol + 154 18 1 -0.180000 7.953138e+00 5.875392e+00 1.521512e+01 # C3H ethanol + 155 18 2 0.145000 7.047699e+00 4.785989e+00 1.482233e+01 # CTO ethanol + 156 18 3 0.060000 7.557759e+00 3.829595e+00 1.493744e+01 # H ethanol + 157 18 3 0.060000 7.443078e+00 6.831786e+00 1.510001e+01 # H ethanol + 158 18 3 0.060000 6.751690e+00 4.916346e+00 1.378143e+01 # H ethanol + 159 18 3 0.060000 8.249147e+00 5.745034e+00 1.625602e+01 # H ethanol + 160 18 4 -0.683000 5.901091e+00 4.808109e+00 1.564264e+01 # OH ethanol + 161 18 3 0.060000 8.839523e+00 5.858291e+00 1.458098e+01 # H ethanol + 162 18 5 0.418000 5.319023e+00 4.107778e+00 1.539013e+01 # HO ethanol + 163 19 1 -0.180000 7.029175e+00 2.496251e+00 1.156192e+01 # C3H ethanol + 164 19 2 0.145000 8.385494e+00 2.407661e+00 1.212179e+01 # CTO ethanol + 165 19 3 0.060000 8.722529e+00 3.401075e+00 1.241782e+01 # H ethanol + 166 19 3 0.060000 6.692141e+00 1.502837e+00 1.126589e+01 # H ethanol + 167 19 3 0.060000 9.063657e+00 2.003442e+00 1.137026e+01 # H ethanol + 168 19 3 0.060000 6.351012e+00 2.900471e+00 1.231345e+01 # H ethanol + 169 19 4 -0.683000 8.375064e+00 1.560396e+00 1.324879e+01 # OH ethanol + 170 19 3 0.060000 7.037239e+00 3.151230e+00 1.069069e+01 # H ethanol + 171 19 5 0.418000 9.246983e+00 1.503446e+00 1.360870e+01 # HO ethanol + 172 20 1 -0.180000 2.326420e+00 5.423568e+00 1.610778e+01 # C3H ethanol + 173 20 2 0.145000 2.429596e+00 4.023582e+00 1.654400e+01 # CTO ethanol + 174 20 3 0.060000 1.500825e+00 3.724464e+00 1.702981e+01 # H ethanol + 175 20 3 0.060000 3.255192e+00 5.722686e+00 1.562197e+01 # H ethanol + 176 20 3 0.060000 3.256102e+00 3.921583e+00 1.724727e+01 # H ethanol + 177 20 3 0.060000 1.499914e+00 5.525568e+00 1.540451e+01 # H ethanol + 178 20 4 -0.683000 2.660990e+00 3.197709e+00 1.542486e+01 # OH ethanol + 179 20 3 0.060000 2.147541e+00 6.062008e+00 1.697293e+01 # H ethanol + 180 20 5 0.418000 2.727318e+00 2.297718e+00 1.570529e+01 # HO ethanol + 181 21 1 -0.180000 1.560779e+01 2.107763e+01 4.631391e+00 # C3H ethanol + 182 21 2 0.145000 1.650568e+01 2.057175e+01 3.583161e+00 # CTO ethanol + 183 21 3 0.060000 1.688092e+01 1.958899e+01 3.868608e+00 # H ethanol + 184 21 3 0.060000 1.523256e+01 2.206039e+01 4.345945e+00 # H ethanol + 185 21 3 0.060000 1.734340e+01 2.125803e+01 3.459285e+00 # H ethanol + 186 21 3 0.060000 1.477008e+01 2.039134e+01 4.755267e+00 # H ethanol + 187 21 4 -0.683000 1.579910e+01 2.046936e+01 2.367285e+00 # OH ethanol + 188 21 3 0.060000 1.615402e+01 2.115678e+01 5.571323e+00 # H ethanol + 189 21 5 0.418000 1.637632e+01 2.014415e+01 1.693423e+00 # HO ethanol + 190 22 1 -0.180000 5.121460e+00 1.119208e+01 1.156856e+01 # C3H ethanol + 191 22 2 0.145000 5.271380e+00 9.734632e+00 1.168802e+01 # CTO ethanol + 192 22 3 0.060000 4.288507e+00 9.275100e+00 1.179238e+01 # H ethanol + 193 22 3 0.060000 6.104333e+00 1.165161e+01 1.146420e+01 # H ethanol + 194 22 3 0.060000 5.875738e+00 9.501678e+00 1.256471e+01 # H ethanol + 195 22 3 0.060000 4.517101e+00 1.142503e+01 1.069187e+01 # H ethanol + 196 22 4 -0.683000 5.905024e+00 9.230473e+00 1.053372e+01 # OH ethanol + 197 22 3 0.060000 4.631621e+00 1.158182e+01 1.246089e+01 # H ethanol + 198 22 5 0.418000 6.001401e+00 8.293542e+00 1.061052e+01 # HO ethanol + 199 23 1 -0.180000 6.047345e+00 1.616990e+01 7.966303e+00 # C3H ethanol + 200 23 2 0.145000 4.873258e+00 1.582662e+01 8.781520e+00 # CTO ethanol + 201 23 3 0.060000 4.587932e+00 1.668585e+01 9.388494e+00 # H ethanol + 202 23 3 0.060000 6.332671e+00 1.531067e+01 7.359329e+00 # H ethanol + 203 23 3 0.060000 5.115427e+00 1.498675e+01 9.432728e+00 # H ethanol + 204 23 3 0.060000 5.805177e+00 1.700977e+01 7.315096e+00 # H ethanol + 205 23 4 -0.683000 3.801320e+00 1.547185e+01 7.937017e+00 # OH ethanol + 206 23 3 0.060000 6.876006e+00 1.644416e+01 8.619146e+00 # H ethanol + 207 23 5 0.418000 3.046550e+00 1.525117e+01 8.461085e+00 # HO ethanol + 208 24 1 -0.180000 1.156950e+01 1.348722e+01 1.677705e+01 # C3H ethanol + 209 24 2 0.145000 1.053405e+01 1.348265e+01 1.782047e+01 # CTO ethanol + 210 24 3 0.060000 1.034393e+01 1.450446e+01 1.814889e+01 # H ethanol + 211 24 3 0.060000 1.175961e+01 1.246541e+01 1.644864e+01 # H ethanol + 212 24 3 0.060000 1.087368e+01 1.288657e+01 1.866749e+01 # H ethanol + 213 24 3 0.060000 1.122987e+01 1.408329e+01 1.593003e+01 # H ethanol + 214 24 4 -0.683000 9.346046e+00 1.292753e+01 1.730221e+01 # OH ethanol + 215 24 3 0.060000 1.248788e+01 1.391635e+01 1.717770e+01 # H ethanol + 216 24 5 0.418000 8.680401e+00 1.292460e+01 1.797298e+01 # HO ethanol + 217 25 1 -0.180000 2.107153e+00 1.871509e+01 1.899761e+01 # C3H ethanol + 218 25 2 0.145000 2.446383e+00 2.013963e+01 1.886913e+01 # CTO ethanol + 219 25 3 0.060000 1.530885e+00 2.073051e+01 1.884041e+01 # H ethanol + 220 25 3 0.060000 3.022650e+00 1.812421e+01 1.902632e+01 # H ethanol + 221 25 3 0.060000 3.009454e+00 2.029805e+01 1.794937e+01 # H ethanol + 222 25 3 0.060000 1.544081e+00 1.855667e+01 1.991737e+01 # H ethanol + 223 25 4 -0.683000 3.228119e+00 2.053869e+01 1.997264e+01 # OH ethanol + 224 25 3 0.060000 1.502831e+00 1.840660e+01 1.814454e+01 # H ethanol + 225 25 5 0.418000 3.446195e+00 2.145446e+01 1.989005e+01 # HO ethanol + 226 26 1 -0.180000 9.187027e+00 2.012045e+01 4.372117e+00 # C3H ethanol + 227 26 2 0.145000 1.029884e+01 1.918596e+01 4.145215e+00 # CTO ethanol + 228 26 3 0.060000 1.013601e+01 1.864641e+01 3.212222e+00 # H ethanol + 229 26 3 0.060000 9.349860e+00 2.065999e+01 5.305110e+00 # H ethanol + 230 26 3 0.060000 1.035152e+01 1.847589e+01 4.970522e+00 # H ethanol + 231 26 3 0.060000 9.134350e+00 2.083052e+01 3.546811e+00 # H ethanol + 232 26 4 -0.683000 1.150929e+01 1.990480e+01 4.066569e+00 # OH ethanol + 233 26 3 0.060000 8.251293e+00 1.956475e+01 4.432914e+00 # H ethanol + 234 26 5 0.418000 1.222403e+01 1.930405e+01 3.920703e+00 # HO ethanol + 235 27 1 -0.180000 1.166741e+01 4.639751e+00 7.471827e+00 # C3H ethanol + 236 27 2 0.145000 1.242328e+01 5.529074e+00 8.365506e+00 # CTO ethanol + 237 27 3 0.060000 1.315134e+01 6.095352e+00 7.784685e+00 # H ethanol + 238 27 3 0.060000 1.093934e+01 4.073472e+00 8.052648e+00 # H ethanol + 239 27 3 0.060000 1.294234e+01 4.934150e+00 9.117002e+00 # H ethanol + 240 27 3 0.060000 1.114835e+01 5.234675e+00 6.720331e+00 # H ethanol + 241 27 4 -0.683000 1.153608e+01 6.420363e+00 9.003146e+00 # OH ethanol + 242 27 3 0.060000 1.235326e+01 3.950741e+00 6.978899e+00 # H ethanol + 243 27 5 0.418000 1.202200e+01 6.992070e+00 9.577655e+00 # HO ethanol + 244 28 1 -0.180000 5.523767e+00 1.310089e+01 2.096967e+01 # C3H ethanol + 245 28 2 0.145000 5.492355e+00 1.237398e+01 2.224698e+01 # CTO ethanol + 246 28 3 0.060000 5.400771e+00 1.308496e+01 2.306808e+01 # H ethanol + 247 28 3 0.060000 5.615351e+00 1.238991e+01 2.014857e+01 # H ethanol + 248 28 3 0.060000 6.413139e+00 1.180232e+01 2.236303e+01 # H ethanol + 249 28 3 0.060000 4.602983e+00 1.367254e+01 2.085362e+01 # H ethanol + 250 28 4 -0.683000 4.389548e+00 1.149551e+01 2.226160e+01 # OH ethanol + 251 28 3 0.060000 6.376291e+00 1.377999e+01 2.095837e+01 # H ethanol + 252 28 5 0.418000 4.369355e+00 1.102821e+01 2.308272e+01 # HO ethanol + 253 29 1 -0.180000 2.121888e+01 1.885267e+01 7.507644e+00 # C3H ethanol + 254 29 2 0.145000 2.212224e+01 1.783466e+01 8.063057e+00 # CTO ethanol + 255 29 3 0.060000 2.161005e+01 1.728596e+01 8.853426e+00 # H ethanol + 256 29 3 0.060000 2.173107e+01 1.940137e+01 6.717276e+00 # H ethanol + 257 29 3 0.060000 2.300822e+01 1.831928e+01 8.473289e+00 # H ethanol + 258 29 3 0.060000 2.033290e+01 1.836804e+01 7.097412e+00 # H ethanol + 259 29 4 -0.683000 2.250646e+01 1.693970e+01 7.043485e+00 # OH ethanol + 260 29 3 0.060000 2.092186e+01 1.954451e+01 8.295825e+00 # H ethanol + 261 29 5 0.418000 2.308720e+01 1.628527e+01 7.400536e+00 # HO ethanol + 262 30 1 -0.180000 2.245312e+01 1.106357e+01 7.190015e+00 # C3H ethanol + 263 30 2 0.145000 2.148666e+01 1.213662e+01 6.915383e+00 # CTO ethanol + 264 30 3 0.060000 2.202163e+01 1.305546e+01 6.675320e+00 # H ethanol + 265 30 3 0.060000 2.191814e+01 1.014473e+01 7.430078e+00 # H ethanol + 266 30 3 0.060000 2.086344e+01 1.229883e+01 7.794809e+00 # H ethanol + 267 30 3 0.060000 2.307633e+01 1.090135e+01 6.310589e+00 # H ethanol + 268 30 4 -0.683000 2.067247e+01 1.176890e+01 5.824519e+00 # OH ethanol + 269 30 3 0.060000 2.308252e+01 1.134783e+01 8.033306e+00 # H ethanol + 270 30 5 0.418000 2.005118e+01 1.245871e+01 5.647970e+00 # HO ethanol + 271 31 1 -0.180000 5.953121e+00 2.103763e+00 2.226994e+01 # C3H ethanol + 272 31 2 0.145000 4.855384e+00 2.580679e+00 2.141646e+01 # CTO ethanol + 273 31 3 0.060000 4.169066e+00 3.184641e+00 2.201001e+01 # H ethanol + 274 31 3 0.060000 6.639439e+00 1.499800e+00 2.167640e+01 # H ethanol + 275 31 3 0.060000 4.320536e+00 1.726821e+00 2.100057e+01 # H ethanol + 276 31 3 0.060000 6.487969e+00 2.957620e+00 2.268583e+01 # H ethanol + 277 31 4 -0.683000 5.380633e+00 3.362037e+00 2.036685e+01 # OH ethanol + 278 31 3 0.060000 5.547077e+00 1.499735e+00 2.308135e+01 # H ethanol + 279 31 5 0.418000 4.674945e+00 3.668626e+00 1.981818e+01 # HO ethanol + 280 32 1 -0.180000 1.696566e+01 6.276719e+00 2.470068e+00 # C3H ethanol + 281 32 2 0.145000 1.841018e+01 6.188594e+00 2.212164e+00 # CTO ethanol + 282 32 3 0.060000 1.860484e+01 5.383397e+00 1.503740e+00 # H ethanol + 283 32 3 0.060000 1.677100e+01 7.081916e+00 3.178492e+00 # H ethanol + 284 32 3 0.060000 1.893472e+01 5.985174e+00 3.145747e+00 # H ethanol + 285 32 3 0.060000 1.644112e+01 6.480139e+00 1.536485e+00 # H ethanol + 286 32 4 -0.683000 1.886735e+01 7.408669e+00 1.673174e+00 # OH ethanol + 287 32 3 0.060000 1.661225e+01 5.333541e+00 2.886733e+00 # H ethanol + 288 32 5 0.418000 1.979597e+01 7.352016e+00 1.507378e+00 # HO ethanol + 289 33 1 -0.180000 2.112157e+01 1.131216e+01 1.418778e+01 # C3H ethanol + 290 33 2 0.145000 2.242509e+01 1.063800e+01 1.410277e+01 # CTO ethanol + 291 33 3 0.060000 2.287740e+01 1.059425e+01 1.509353e+01 # H ethanol + 292 33 3 0.060000 2.066926e+01 1.135590e+01 1.319702e+01 # H ethanol + 293 33 3 0.060000 2.307859e+01 1.119307e+01 1.342978e+01 # H ethanol + 294 33 3 0.060000 2.046806e+01 1.075709e+01 1.486078e+01 # H ethanol + 295 33 4 -0.683000 2.224673e+01 9.328979e+00 1.361007e+01 # OH ethanol + 296 33 3 0.060000 2.125945e+01 1.232410e+01 1.456867e+01 # H ethanol + 297 33 5 0.418000 2.308471e+01 8.895585e+00 1.355541e+01 # HO ethanol + 298 34 1 -0.180000 3.600384e+00 1.707458e+01 1.554621e+01 # C3H ethanol + 299 34 2 0.145000 2.337234e+00 1.703768e+01 1.479522e+01 # CTO ethanol + 300 34 3 0.060000 1.500629e+00 1.715168e+01 1.548456e+01 # H ethanol + 301 34 3 0.060000 4.436988e+00 1.696058e+01 1.485687e+01 # H ethanol + 302 34 3 0.060000 2.251109e+00 1.608385e+01 1.427474e+01 # H ethanol + 303 34 3 0.060000 3.686509e+00 1.802840e+01 1.606669e+01 # H ethanol + 304 34 4 -0.683000 2.317543e+00 1.808862e+01 1.385542e+01 # OH ethanol + 305 34 3 0.060000 3.615605e+00 1.626215e+01 1.627273e+01 # H ethanol + 306 34 5 0.418000 1.505517e+00 1.806490e+01 1.337263e+01 # HO ethanol + 307 35 1 -0.180000 1.698358e+01 1.068479e+01 4.411812e+00 # C3H ethanol + 308 35 2 0.145000 1.585135e+01 1.127293e+01 5.141912e+00 # CTO ethanol + 309 35 3 0.060000 1.606815e+01 1.231651e+01 5.370028e+00 # H ethanol + 310 35 3 0.060000 1.676678e+01 9.641208e+00 4.183695e+00 # H ethanol + 311 35 3 0.060000 1.569242e+01 1.072409e+01 6.070143e+00 # H ethanol + 312 35 3 0.060000 1.714252e+01 1.123363e+01 3.483580e+00 # H ethanol + 313 35 4 -0.683000 1.468895e+01 1.119788e+01 4.347380e+00 # OH ethanol + 314 35 3 0.060000 1.788218e+01 1.074281e+01 5.026025e+00 # H ethanol + 315 35 5 0.418000 1.396109e+01 1.157598e+01 4.816730e+00 # HO ethanol + 316 36 1 -0.180000 8.294930e+00 8.962777e+00 1.784049e+01 # C3H ethanol + 317 36 2 0.145000 7.437060e+00 9.995519e+00 1.724182e+01 # CTO ethanol + 318 36 3 0.060000 6.625915e+00 9.519995e+00 1.669044e+01 # H ethanol + 319 36 3 0.060000 9.106076e+00 9.438301e+00 1.839187e+01 # H ethanol + 320 36 3 0.060000 8.027315e+00 1.060929e+01 1.656139e+01 # H ethanol + 321 36 3 0.060000 7.704676e+00 8.349005e+00 1.852091e+01 # H ethanol + 322 36 4 -0.683000 6.898777e+00 1.080868e+01 1.826021e+01 # OH ethanol + 323 36 3 0.060000 8.711049e+00 8.334164e+00 1.705322e+01 # H ethanol + 324 36 5 0.418000 6.347289e+00 1.147258e+01 1.787535e+01 # HO ethanol + 325 37 1 -0.180000 1.848160e+01 2.126325e+01 1.568949e+01 # C3H ethanol + 326 37 2 0.145000 1.795526e+01 2.234753e+01 1.484793e+01 # CTO ethanol + 327 37 3 0.060000 1.878132e+01 2.285563e+01 1.435038e+01 # H ethanol + 328 37 3 0.060000 1.765555e+01 2.075514e+01 1.618704e+01 # H ethanol + 329 37 3 0.060000 1.741273e+01 2.305986e+01 1.546949e+01 # H ethanol + 330 37 3 0.060000 1.902414e+01 2.055091e+01 1.506793e+01 # H ethanol + 331 37 4 -0.683000 1.708293e+01 2.181027e+01 1.387918e+01 # OH ethanol + 332 37 3 0.060000 1.915596e+01 2.167857e+01 1.643839e+01 # H ethanol + 333 37 5 0.418000 1.674456e+01 2.250731e+01 1.333818e+01 # HO ethanol + 334 38 1 -0.180000 1.028926e+01 1.223533e+01 1.049865e+01 # C3H ethanol + 335 38 2 0.145000 9.521917e+00 1.099831e+01 1.070330e+01 # CTO ethanol + 336 38 3 0.060000 1.017494e+01 1.013729e+01 1.056085e+01 # H ethanol + 337 38 3 0.060000 9.636241e+00 1.309636e+01 1.064110e+01 # H ethanol + 338 38 3 0.060000 8.702888e+00 1.095522e+01 9.985365e+00 # H ethanol + 339 38 3 0.060000 1.110829e+01 1.227842e+01 1.121659e+01 # H ethanol + 340 38 4 -0.683000 8.999590e+00 1.097966e+01 1.201286e+01 # OH ethanol + 341 38 3 0.060000 1.069305e+01 1.224975e+01 9.486306e+00 # H ethanol + 342 38 5 0.418000 8.506297e+00 1.018443e+01 1.214441e+01 # HO ethanol + 343 39 1 -0.180000 3.598732e+00 1.161321e+01 6.041347e+00 # C3H ethanol + 344 39 2 0.145000 2.333509e+00 1.168447e+01 6.786354e+00 # CTO ethanol + 345 39 3 0.060000 2.234865e+00 1.080378e+01 7.420984e+00 # H ethanol + 346 39 3 0.060000 3.697376e+00 1.249390e+01 5.406718e+00 # H ethanol + 347 39 3 0.060000 1.499904e+00 1.172152e+01 6.085048e+00 # H ethanol + 348 39 3 0.060000 4.432336e+00 1.157616e+01 6.742653e+00 # H ethanol + 349 39 4 -0.683000 2.324142e+00 1.284422e+01 7.588218e+00 # OH ethanol + 350 39 3 0.060000 3.605972e+00 1.071667e+01 5.421468e+00 # H ethanol + 351 39 5 0.418000 1.510785e+00 1.289003e+01 8.067151e+00 # HO ethanol + 352 40 1 -0.180000 1.372765e+01 1.120772e+01 2.209142e+01 # C3H ethanol + 353 40 2 0.145000 1.303978e+01 9.909762e+00 2.214645e+01 # CTO ethanol + 354 40 3 0.060000 1.373581e+01 9.143262e+00 2.248721e+01 # H ethanol + 355 40 3 0.060000 1.303162e+01 1.197422e+01 2.175066e+01 # H ethanol + 356 40 3 0.060000 1.267209e+01 9.650452e+00 2.115365e+01 # H ethanol + 357 40 3 0.060000 1.409534e+01 1.146703e+01 2.308422e+01 # H ethanol + 358 40 4 -0.683000 1.195431e+01 9.989978e+00 2.304279e+01 # OH ethanol + 359 40 3 0.060000 1.456677e+01 1.114571e+01 2.139850e+01 # H ethanol + 360 40 5 0.418000 1.151210e+01 9.155576e+00 2.307817e+01 # HO ethanol + 361 41 6 0.423800 1.406786e+01 6.243804e+00 1.125522e+01 # Hw SPCE + 362 41 7 -0.847600 1.491073e+01 6.614114e+00 1.086480e+01 # Ow SPCE + 363 41 6 0.423800 1.474866e+01 6.881716e+00 9.915000e+00 # Hw SPCE + 364 42 6 0.423800 5.619377e+00 1.894145e+01 4.926523e+00 # Hw SPCE + 365 42 7 -0.847600 5.888300e+00 1.931238e+01 5.815394e+00 # Ow SPCE + 366 42 6 0.423800 5.340344e+00 2.012412e+01 6.017414e+00 # Hw SPCE + 367 43 6 0.423800 2.211010e+01 8.121713e+00 1.608803e+01 # Hw SPCE + 368 43 7 -0.847600 2.213686e+01 7.122775e+00 1.612555e+01 # Ow SPCE + 369 43 6 0.423800 2.308307e+01 6.811178e+00 1.603840e+01 # Hw SPCE + 370 44 6 0.423800 2.149658e+01 1.786850e+01 2.308317e+01 # Hw SPCE + 371 44 7 -0.847600 2.207584e+01 1.705336e+01 2.308338e+01 # Ow SPCE + 372 44 6 0.423800 2.303745e+01 1.732780e+01 2.308383e+01 # Hw SPCE + 373 45 6 0.423800 1.500233e+00 1.031891e+01 2.308197e+01 # Hw SPCE + 374 45 7 -0.847600 2.068830e+00 9.501215e+00 2.299216e+01 # Ow SPCE + 375 45 6 0.423800 1.500507e+00 8.729852e+00 2.270579e+01 # Hw SPCE + 376 46 6 0.423800 2.089402e+00 4.539608e+00 1.966610e+01 # Hw SPCE + 377 46 7 -0.847600 1.501181e+00 3.745347e+00 1.981824e+01 # Ow SPCE + 378 46 6 0.423800 2.048321e+00 2.989292e+00 2.017743e+01 # Hw SPCE + 379 47 6 0.423800 6.485112e+00 1.922702e+01 2.368063e+00 # Hw SPCE + 380 47 7 -0.847600 6.786895e+00 1.973368e+01 1.560459e+00 # Ow SPCE + 381 47 6 0.423800 7.784706e+00 1.970347e+01 1.501644e+00 # Hw SPCE + 382 48 6 0.423800 4.155993e+00 5.494814e+00 1.308011e+01 # Hw SPCE + 383 48 7 -0.847600 4.236960e+00 6.292438e+00 1.248242e+01 # Ow SPCE + 384 48 6 0.423800 5.061007e+00 6.805957e+00 1.272167e+01 # Hw SPCE + 385 49 6 0.423800 1.854542e+01 1.732369e+01 5.065113e+00 # Hw SPCE + 386 49 7 -0.847600 1.808553e+01 1.692568e+01 5.858896e+00 # Ow SPCE + 387 49 6 0.423800 1.759179e+01 1.764202e+01 6.351922e+00 # Hw SPCE + 388 50 6 0.423800 1.493272e+01 1.760723e+01 7.312629e+00 # Hw SPCE + 389 50 7 -0.847600 1.471995e+01 1.855711e+01 7.083598e+00 # Ow SPCE + 390 50 6 0.423800 1.549830e+01 1.913913e+01 7.319024e+00 # Hw SPCE + 391 51 6 0.423800 1.228086e+01 7.400901e+00 1.652238e+01 # Hw SPCE + 392 51 7 -0.847600 1.129578e+01 7.481648e+00 1.667434e+01 # Ow SPCE + 393 51 6 0.423800 1.083217e+01 6.685469e+00 1.628554e+01 # Hw SPCE + 394 52 6 0.423800 1.804135e+01 2.308335e+01 5.993159e+00 # Hw SPCE + 395 52 7 -0.847600 1.853654e+01 2.307171e+01 5.124450e+00 # Ow SPCE + 396 52 6 0.423800 1.952065e+01 2.308332e+01 5.301578e+00 # Hw SPCE + 397 53 6 0.423800 1.151137e+01 1.501505e+00 7.638360e+00 # Hw SPCE + 398 53 7 -0.847600 1.121262e+01 1.506347e+00 6.684041e+00 # Ow SPCE + 399 53 6 0.423800 1.021331e+01 1.500204e+00 6.647575e+00 # Hw SPCE + 400 54 6 0.423800 9.661904e+00 1.662063e+01 1.505927e+00 # Hw SPCE + 401 54 7 -0.847600 8.809493e+00 1.657481e+01 2.026789e+00 # Ow SPCE + 402 54 6 0.423800 8.074015e+00 1.700169e+01 1.500626e+00 # Hw SPCE + 403 55 6 0.423800 1.327787e+01 1.791583e+01 1.649738e+01 # Hw SPCE + 404 55 7 -0.847600 1.327238e+01 1.694073e+01 1.671908e+01 # Ow SPCE + 405 55 6 0.423800 1.255212e+01 1.648421e+01 1.619675e+01 # Hw SPCE + 406 56 6 0.423800 1.412070e+01 2.308284e+01 1.115106e+01 # Hw SPCE + 407 56 7 -0.847600 1.417884e+01 2.268602e+01 1.206712e+01 # Ow SPCE + 408 56 6 0.423800 1.461926e+01 2.178976e+01 1.201478e+01 # Hw SPCE + 409 57 6 0.423800 8.604812e+00 1.465964e+01 2.308346e+01 # Hw SPCE + 410 57 7 -0.847600 8.265095e+00 1.560017e+01 2.308368e+01 # Ow SPCE + 411 57 6 0.423800 9.038608e+00 1.623395e+01 2.308386e+01 # Hw SPCE + 412 58 6 0.423800 5.940838e+00 7.711774e+00 2.052989e+01 # Hw SPCE + 413 58 7 -0.847600 6.040965e+00 6.852316e+00 2.103120e+01 # Ow SPCE + 414 58 6 0.423800 5.367014e+00 6.192338e+00 2.069920e+01 # Hw SPCE + 415 59 6 0.423800 9.572412e+00 2.039069e+01 8.263763e+00 # Hw SPCE + 416 59 7 -0.847600 9.664794e+00 1.944542e+01 7.950815e+00 # Ow SPCE + 417 59 6 0.423800 8.806107e+00 1.914677e+01 7.534321e+00 # Hw SPCE + 418 60 6 0.423800 6.554922e+00 2.297875e+01 1.414923e+01 # Hw SPCE + 419 60 7 -0.847600 7.488659e+00 2.308381e+01 1.380704e+01 # Ow SPCE + 420 60 6 0.423800 7.489026e+00 2.300588e+01 1.281008e+01 # Hw SPCE + 421 61 6 0.423800 2.010059e+01 1.736716e+01 1.109193e+01 # Hw SPCE + 422 61 7 -0.847600 2.043263e+01 1.816107e+01 1.160130e+01 # Ow SPCE + 423 61 6 0.423800 2.044679e+01 1.896040e+01 1.100057e+01 # Hw SPCE + 424 62 6 0.423800 3.746659e+00 4.466313e+00 1.048605e+01 # Hw SPCE + 425 62 7 -0.847600 3.392005e+00 4.999080e+00 9.717690e+00 # Ow SPCE + 426 62 6 0.423800 3.681565e+00 5.951703e+00 9.810770e+00 # Hw SPCE + 427 63 6 0.423800 1.893619e+01 1.896734e+01 1.500163e+00 # Hw SPCE + 428 63 7 -0.847600 1.925087e+01 1.990637e+01 1.638686e+00 # Ow SPCE + 429 63 6 0.423800 2.021823e+01 1.989978e+01 1.892024e+00 # Hw SPCE + 430 64 6 0.423800 1.568711e+01 2.308335e+01 7.406020e+00 # Hw SPCE + 431 64 7 -0.847600 1.488564e+01 2.250848e+01 7.570860e+00 # Ow SPCE + 432 64 6 0.423800 1.406958e+01 2.308339e+01 7.630137e+00 # Hw SPCE + 433 65 6 0.423800 2.166578e+01 2.308352e+01 1.951658e+01 # Hw SPCE + 434 65 7 -0.847600 2.210627e+01 2.287755e+01 2.039039e+01 # Ow SPCE + 435 65 6 0.423800 2.308285e+01 2.308348e+01 2.032808e+01 # Hw SPCE + 436 66 6 0.423800 1.914502e+01 7.216744e+00 5.470936e+00 # Hw SPCE + 437 66 7 -0.847600 1.846721e+01 7.945937e+00 5.565000e+00 # Ow SPCE + 438 66 6 0.423800 1.757349e+01 7.546053e+00 5.768339e+00 # Hw SPCE + 439 67 6 0.423800 7.899767e+00 1.183156e+01 5.574610e+00 # Hw SPCE + 440 67 7 -0.847600 7.692395e+00 1.250541e+01 6.283778e+00 # Ow SPCE + 441 67 6 0.423800 6.794120e+00 1.290829e+01 6.108300e+00 # Hw SPCE + 442 68 6 0.423800 1.554806e+01 5.659913e+00 2.037704e+01 # Hw SPCE + 443 68 7 -0.847600 1.624995e+01 4.947916e+00 2.035673e+01 # Ow SPCE + 444 68 6 0.423800 1.581830e+01 4.051405e+00 2.045643e+01 # Hw SPCE + 445 69 6 0.423800 2.308355e+01 1.123588e+01 2.308351e+01 # Hw SPCE + 446 69 7 -0.847600 2.289701e+01 1.025343e+01 2.308371e+01 # Ow SPCE + 447 69 6 0.423800 2.308345e+01 9.878583e+00 2.217556e+01 # Hw SPCE + 448 70 6 0.423800 4.054605e+00 8.292816e+00 1.614888e+01 # Hw SPCE + 449 70 7 -0.847600 4.573979e+00 8.117172e+00 1.531258e+01 # Ow SPCE + 450 70 6 0.423800 4.187128e+00 8.652075e+00 1.456143e+01 # Hw SPCE + 451 71 6 0.423800 2.006864e+01 2.308348e+01 8.906035e+00 # Hw SPCE + 452 71 7 -0.847600 2.016720e+01 2.211566e+01 8.674474e+00 # Ow SPCE + 453 71 6 0.423800 1.980786e+01 2.195460e+01 7.755272e+00 # Hw SPCE + 454 72 6 0.423800 1.749387e+01 1.164189e+01 1.930505e+01 # Hw SPCE + 455 72 7 -0.847600 1.697445e+01 1.134494e+01 2.010632e+01 # Ow SPCE + 456 72 6 0.423800 1.732094e+01 1.046059e+01 2.041917e+01 # Hw SPCE + 457 73 6 0.423800 2.308359e+01 1.836506e+00 1.090963e+01 # Hw SPCE + 458 73 7 -0.847600 2.256200e+01 1.506522e+00 1.012283e+01 # Ow SPCE + 459 73 6 0.423800 2.308377e+01 1.668685e+00 9.285301e+00 # Hw SPCE + 460 74 6 0.423800 6.164451e+00 9.726677e+00 5.234869e+00 # Hw SPCE + 461 74 7 -0.847600 6.019207e+00 9.698212e+00 4.245883e+00 # Ow SPCE + 462 74 6 0.423800 6.889378e+00 9.520827e+00 3.786169e+00 # Hw SPCE + 463 75 6 0.423800 3.651826e+00 1.401563e+01 1.536186e+00 # Hw SPCE + 464 75 7 -0.847600 3.365609e+00 1.497138e+01 1.604161e+00 # Ow SPCE + 465 75 6 0.423800 2.373104e+00 1.503051e+01 1.497222e+00 # Hw SPCE + 466 76 6 0.423800 1.886472e+01 4.715243e+00 2.117093e+01 # Hw SPCE + 467 76 7 -0.847600 1.969480e+01 4.982960e+00 2.166011e+01 # Ow SPCE + 468 76 6 0.423800 2.029690e+01 5.489215e+00 2.104271e+01 # Hw SPCE + 469 77 6 0.423800 8.136650e+00 1.595540e+01 1.890837e+01 # Hw SPCE + 470 77 7 -0.847600 8.392994e+00 1.558205e+01 1.979994e+01 # Ow SPCE + 471 77 6 0.423800 8.833483e+00 1.629491e+01 2.034565e+01 # Hw SPCE + 472 78 6 0.423800 2.242507e+01 1.199068e+01 2.056727e+01 # Hw SPCE + 473 78 7 -0.847600 2.252163e+01 1.241723e+01 1.966798e+01 # Ow SPCE + 474 78 6 0.423800 2.308280e+01 1.183381e+01 1.908087e+01 # Hw SPCE + 475 79 6 0.423800 1.595759e+00 8.077241e+00 7.305400e+00 # Hw SPCE + 476 79 7 -0.847600 1.500062e+00 7.131024e+00 7.614455e+00 # Ow SPCE + 477 79 6 0.423800 1.500074e+00 7.105278e+00 8.614123e+00 # Hw SPCE + 478 80 6 0.423800 1.898946e+01 1.098973e+01 1.516797e+00 # Hw SPCE + 479 80 7 -0.847600 1.952196e+01 1.014392e+01 1.549292e+00 # Ow SPCE + 480 80 6 0.423800 2.049667e+01 1.036155e+01 1.498461e+00 # Hw SPCE + 481 81 6 0.423800 4.381657e+00 2.307968e+01 2.217706e+01 # Hw SPCE + 482 81 7 -0.847600 4.413938e+00 2.209435e+01 2.234465e+01 # Ow SPCE + 483 81 6 0.423800 3.778708e+00 2.186046e+01 2.308071e+01 # Hw SPCE + 484 82 6 0.423800 1.500568e+00 1.600364e+01 6.354633e+00 # Hw SPCE + 485 82 7 -0.847600 1.929038e+00 1.688494e+01 6.553906e+00 # Ow SPCE + 486 82 6 0.423800 1.500343e+00 1.728884e+01 7.362045e+00 # Hw SPCE + 487 83 6 0.423800 1.358069e+01 1.500893e+00 1.500103e+00 # Hw SPCE + 488 83 7 -0.847600 1.276847e+01 1.518510e+00 2.083188e+00 # Ow SPCE + 489 83 6 0.423800 1.194775e+01 1.500909e+00 1.512124e+00 # Hw SPCE + 490 84 6 0.423800 9.369328e+00 2.100633e+01 1.295951e+01 # Hw SPCE + 491 84 7 -0.847600 9.138025e+00 2.015685e+01 1.248531e+01 # Ow SPCE + 492 84 6 0.423800 8.157131e+00 2.013974e+01 1.229152e+01 # Hw SPCE + 493 85 6 0.423800 6.342568e+00 5.173281e+00 3.795105e+00 # Hw SPCE + 494 85 7 -0.847600 6.760286e+00 4.290156e+00 3.581560e+00 # Ow SPCE + 495 85 6 0.423800 6.104772e+00 3.557961e+00 3.766468e+00 # Hw SPCE + 496 86 6 0.423800 1.212641e+01 1.501194e+00 1.031360e+01 # Hw SPCE + 497 86 7 -0.847600 1.179714e+01 2.266053e+00 1.086729e+01 # Ow SPCE + 498 86 6 0.423800 1.253012e+01 2.937237e+00 1.097800e+01 # Hw SPCE + 499 87 6 0.423800 1.658168e+01 1.500307e+00 2.147572e+01 # Hw SPCE + 500 87 7 -0.847600 1.613537e+01 1.996373e+00 2.222052e+01 # Ow SPCE + 501 87 6 0.423800 1.626890e+01 1.500285e+00 2.307846e+01 # Hw SPCE + 502 88 6 0.423800 9.878094e+00 1.334275e+01 1.343339e+01 # Hw SPCE + 503 88 7 -0.847600 9.899698e+00 1.256883e+01 1.406630e+01 # Ow SPCE + 504 88 6 0.423800 1.074347e+01 1.204985e+01 1.392953e+01 # Hw SPCE + 505 89 6 0.423800 8.931952e+00 7.088116e+00 8.439366e+00 # Hw SPCE + 506 89 7 -0.847600 8.234559e+00 7.678171e+00 8.846156e+00 # Ow SPCE + 507 89 6 0.423800 8.584358e+00 8.069757e+00 9.697215e+00 # Hw SPCE + 508 90 6 0.423800 1.471715e+01 4.243347e+00 5.610650e+00 # Hw SPCE + 509 90 7 -0.847600 1.442116e+01 5.182014e+00 5.433750e+00 # Ow SPCE + 510 90 6 0.423800 1.360463e+01 5.170851e+00 4.856562e+00 # Hw SPCE + 511 91 6 0.423800 2.308311e+01 5.431392e+00 9.679203e+00 # Hw SPCE + 512 91 7 -0.847600 2.308415e+01 4.433410e+00 9.742690e+00 # Ow SPCE + 513 91 6 0.423800 2.214584e+01 4.105423e+00 9.852290e+00 # Hw SPCE + 514 92 6 0.423800 8.835709e+00 5.226908e+00 2.308239e+01 # Hw SPCE + 515 92 7 -0.847600 8.146935e+00 5.951884e+00 2.308160e+01 # Ow SPCE + 516 92 6 0.423800 7.233840e+00 5.544143e+00 2.308376e+01 # Hw SPCE + 517 93 6 0.423800 1.268587e+01 9.561577e+00 3.414274e+00 # Hw SPCE + 518 93 7 -0.847600 1.238301e+01 1.037267e+01 2.913871e+00 # Ow SPCE + 519 93 6 0.423800 1.285108e+01 1.041379e+01 2.031140e+00 # Hw SPCE + 520 94 6 0.423800 1.299749e+01 9.940789e+00 1.424306e+01 # Hw SPCE + 521 94 7 -0.847600 1.308446e+01 1.065877e+01 1.355246e+01 # Ow SPCE + 522 94 6 0.423800 1.402552e+01 1.068461e+01 1.321519e+01 # Hw SPCE + 523 95 6 0.423800 2.040084e+00 1.110837e+01 1.271737e+01 # Hw SPCE + 524 95 7 -0.847600 1.510282e+00 1.193952e+01 1.288621e+01 # Ow SPCE + 525 95 6 0.423800 2.097596e+00 1.262872e+01 1.331055e+01 # Hw SPCE + 526 96 6 0.423800 2.230984e+01 5.669410e+00 1.845380e+01 # Hw SPCE + 527 96 7 -0.847600 2.307531e+01 5.554860e+00 1.908700e+01 # Ow SPCE + 528 96 6 0.423800 2.276012e+01 5.712212e+00 2.002289e+01 # Hw SPCE + 529 97 6 0.423800 4.696206e+00 1.178599e+01 3.040331e+00 # Hw SPCE + 530 97 7 -0.847600 5.239940e+00 1.260506e+01 3.223287e+00 # Ow SPCE + 531 97 6 0.423800 6.164707e+00 1.233763e+01 3.494005e+00 # Hw SPCE + 532 98 6 0.423800 4.868166e+00 2.301475e+01 1.197820e+01 # Hw SPCE + 533 98 7 -0.847600 4.290420e+00 2.223547e+01 1.173542e+01 # Ow SPCE + 534 98 6 0.423800 4.797809e+00 2.161923e+01 1.113310e+01 # Hw SPCE + 535 99 6 0.423800 2.308385e+01 1.814148e+01 4.590012e+00 # Hw SPCE + 536 99 7 -0.847600 2.219271e+01 1.841557e+01 4.228414e+00 # Ow SPCE + 537 99 6 0.423800 2.219646e+01 1.939804e+01 4.042082e+00 # Hw SPCE + 538 100 6 0.423800 2.300382e+01 1.500385e+00 1.389000e+01 # Hw SPCE + 539 100 7 -0.847600 2.214894e+01 1.692665e+00 1.437187e+01 # Ow SPCE + 540 100 6 0.423800 2.137541e+01 1.500324e+00 1.376801e+01 # Hw SPCE + 541 101 6 0.423800 2.043790e+01 7.896863e+00 7.799410e+00 # Hw SPCE + 542 101 7 -0.847600 2.044456e+01 7.091040e+00 8.391529e+00 # Ow SPCE + 543 101 6 0.423800 1.989078e+01 6.368606e+00 7.977508e+00 # Hw SPCE + 544 102 6 0.423800 2.495077e+00 2.308359e+01 1.780493e+01 # Hw SPCE + 545 102 7 -0.847600 1.545188e+00 2.308359e+01 1.749234e+01 # Ow SPCE + 546 102 6 0.423800 1.499976e+00 2.271605e+01 1.656343e+01 # Hw SPCE + 547 103 6 0.423800 1.660602e+00 8.623607e+00 1.785688e+01 # Hw SPCE + 548 103 7 -0.847600 1.506850e+00 9.557964e+00 1.753542e+01 # Ow SPCE + 549 103 6 0.423800 2.387206e+00 1.000590e+01 1.737946e+01 # Hw SPCE + 550 104 6 0.423800 2.065794e+01 1.572946e+01 1.730883e+01 # Hw SPCE + 551 104 7 -0.847600 2.106305e+01 1.587264e+01 1.640584e+01 # Ow SPCE + 552 104 6 0.423800 2.080009e+01 1.512198e+01 1.579973e+01 # Hw SPCE + 553 105 6 0.423800 1.806327e+01 1.417366e+01 5.020200e+00 # Hw SPCE + 554 105 7 -0.847600 1.765001e+01 1.417878e+01 4.109605e+00 # Ow SPCE + 555 105 6 0.423800 1.780125e+01 1.506901e+01 3.679932e+00 # Hw SPCE + 556 106 6 0.423800 1.436071e+01 1.293257e+01 7.432869e+00 # Hw SPCE + 557 106 7 -0.847600 1.380187e+01 1.356422e+01 7.970187e+00 # Ow SPCE + 558 106 6 0.423800 1.312911e+01 1.304683e+01 8.499045e+00 # Hw SPCE + 559 107 6 0.423800 1.785077e+01 7.407417e+00 9.497575e+00 # Hw SPCE + 560 107 7 -0.847600 1.810144e+01 8.323543e+00 9.184727e+00 # Ow SPCE + 561 107 6 0.423800 1.761630e+01 8.529945e+00 8.335000e+00 # Hw SPCE + 562 108 6 0.423800 7.786715e+00 5.776756e+00 1.500454e+00 # Hw SPCE + 563 108 7 -0.847600 7.620086e+00 6.762775e+00 1.500017e+00 # Ow SPCE + 564 108 6 0.423800 7.626133e+00 7.102253e+00 2.440611e+00 # Hw SPCE + 565 109 6 0.423800 2.112926e+01 4.441358e+00 1.500799e+01 # Hw SPCE + 566 109 7 -0.847600 2.186092e+01 4.415825e+00 1.568919e+01 # Ow SPCE + 567 109 6 0.423800 2.273257e+01 4.230804e+00 1.523533e+01 # Hw SPCE + 568 110 6 0.423800 2.213514e+01 3.796328e+00 1.257302e+01 # Hw SPCE + 569 110 7 -0.847600 2.307863e+01 4.120445e+00 1.250388e+01 # Ow SPCE + 570 110 6 0.423800 2.308314e+01 5.116307e+00 1.241312e+01 # Hw SPCE + 571 111 6 0.423800 2.308383e+01 1.774038e+01 2.031025e+01 # Hw SPCE + 572 111 7 -0.847600 2.308386e+01 1.801996e+01 1.935013e+01 # Ow SPCE + 573 111 6 0.423800 2.304837e+01 1.720858e+01 1.876669e+01 # Hw SPCE + 574 112 6 0.423800 3.145329e+00 1.510539e+00 7.245032e+00 # Hw SPCE + 575 112 7 -0.847600 2.319408e+00 1.523359e+00 7.808671e+00 # Ow SPCE + 576 112 6 0.423800 1.512592e+00 1.501598e+00 7.218269e+00 # Hw SPCE + 577 113 6 0.423800 3.490408e+00 1.500534e+00 1.839963e+01 # Hw SPCE + 578 113 7 -0.847600 4.295610e+00 1.512986e+00 1.780675e+01 # Ow SPCE + 579 113 6 0.423800 5.123085e+00 1.500581e+00 1.836812e+01 # Hw SPCE + 580 114 6 0.423800 1.460872e+01 1.201232e+01 1.685586e+01 # Hw SPCE + 581 114 7 -0.847600 1.497169e+01 1.207824e+01 1.592640e+01 # Ow SPCE + 582 114 6 0.423800 1.426547e+01 1.243971e+01 1.531764e+01 # Hw SPCE + 583 115 6 0.423800 1.143163e+01 2.308364e+01 1.814760e+01 # Hw SPCE + 584 115 7 -0.847600 1.056163e+01 2.291286e+01 1.768507e+01 # Ow SPCE + 585 115 6 0.423800 9.807713e+00 2.308364e+01 1.831945e+01 # Hw SPCE + 586 116 6 0.423800 8.079628e+00 1.715832e+01 5.779741e+00 # Hw SPCE + 587 116 7 -0.847600 7.517479e+00 1.655599e+01 5.213003e+00 # Ow SPCE + 588 116 6 0.423800 7.432891e+00 1.694479e+01 4.295570e+00 # Hw SPCE + 589 117 6 0.423800 1.500401e+00 1.143896e+01 1.958038e+01 # Hw SPCE + 590 117 7 -0.847600 1.533619e+00 1.093484e+01 2.044337e+01 # Ow SPCE + 591 117 6 0.423800 1.500413e+00 9.952877e+00 2.025727e+01 # Hw SPCE + 592 118 6 0.423800 9.491934e+00 4.834302e+00 1.026271e+01 # Hw SPCE + 593 118 7 -0.847600 1.036325e+01 4.593873e+00 1.069049e+01 # Ow SPCE + 594 118 6 0.423800 1.061028e+01 5.294264e+00 1.136014e+01 # Hw SPCE + 595 119 6 0.423800 3.079893e+00 1.373209e+01 1.076016e+01 # Hw SPCE + 596 119 7 -0.847600 2.145752e+00 1.338767e+01 1.066660e+01 # Ow SPCE + 597 119 6 0.423800 1.502572e+00 1.406992e+01 1.101424e+01 # Hw SPCE + 598 120 6 0.423800 5.558757e+00 2.270654e+01 5.100761e+00 # Hw SPCE + 599 120 7 -0.847600 5.945650e+00 2.263713e+01 4.181252e+00 # Ow SPCE + 600 120 6 0.423800 6.407444e+00 2.175599e+01 4.079579e+00 # Hw SPCE + 601 121 6 0.423800 1.908797e+01 1.803511e+01 1.399522e+01 # Hw SPCE + 602 121 7 -0.847600 1.948228e+01 1.747277e+01 1.472206e+01 # Ow SPCE + 603 121 6 0.423800 1.878261e+01 1.727785e+01 1.540941e+01 # Hw SPCE + 604 122 6 0.423800 2.155901e+01 1.458405e+01 9.158568e+00 # Hw SPCE + 605 122 7 -0.847600 2.249297e+01 1.454086e+01 9.513336e+00 # Ow SPCE + 606 122 6 0.423800 2.307256e+01 1.404499e+01 8.866661e+00 # Hw SPCE + 607 123 6 0.423800 1.575812e+01 7.918854e+00 1.367350e+01 # Hw SPCE + 608 123 7 -0.847600 1.480824e+01 8.054491e+00 1.339184e+01 # Ow SPCE + 609 123 6 0.423800 1.423961e+01 7.326990e+00 1.377576e+01 # Hw SPCE + 610 124 6 0.423800 2.308385e+01 1.389696e+01 4.309913e+00 # Hw SPCE + 611 124 7 -0.847600 2.302524e+01 1.482331e+01 4.681984e+00 # Ow SPCE + 612 124 6 0.423800 2.301554e+01 1.548399e+01 3.931380e+00 # Hw SPCE + 613 125 6 0.423800 1.147652e+01 1.901980e+01 2.308368e+01 # Hw SPCE + 614 125 7 -0.847600 1.103436e+01 1.812288e+01 2.307828e+01 # Ow SPCE + 615 125 6 0.423800 1.173262e+01 1.740704e+01 2.307704e+01 # Hw SPCE + 616 126 6 0.423800 6.066992e+00 1.500760e+00 1.472951e+01 # Hw SPCE + 617 126 7 -0.847600 6.090899e+00 1.517258e+00 1.572909e+01 # Ow SPCE + 618 126 6 0.423800 7.041168e+00 1.500854e+00 1.604008e+01 # Hw SPCE + 619 127 6 0.423800 1.275045e+01 1.001892e+01 1.722026e+01 # Hw SPCE + 620 127 7 -0.847600 1.267344e+01 1.034935e+01 1.816094e+01 # Ow SPCE + 621 127 6 0.423800 1.172207e+01 1.028113e+01 1.846135e+01 # Hw SPCE + 622 128 6 0.423800 2.893582e+00 1.915853e+01 5.216595e+00 # Hw SPCE + 623 128 7 -0.847600 1.975312e+00 1.903073e+01 4.841835e+00 # Ow SPCE + 624 128 6 0.423800 1.593232e+00 1.991868e+01 4.585805e+00 # Hw SPCE + 625 129 6 0.423800 2.214419e+01 1.456211e+01 1.500081e+00 # Hw SPCE + 626 129 7 -0.847600 2.308263e+01 1.421665e+01 1.502197e+00 # Ow SPCE + 627 129 6 0.423800 2.306971e+01 1.321674e+01 1.505748e+00 # Hw SPCE + 628 130 6 0.423800 1.352150e+01 7.811307e+00 1.501500e+00 # Hw SPCE + 629 130 7 -0.847600 1.369677e+01 6.836179e+00 1.637174e+00 # Ow SPCE + 630 130 6 0.423800 1.295105e+01 6.434265e+00 2.168562e+00 # Hw SPCE + 631 131 6 0.423800 6.168652e+00 1.923346e+01 1.062459e+01 # Hw SPCE + 632 131 7 -0.847600 6.791628e+00 1.885223e+01 9.941537e+00 # Ow SPCE + 633 131 6 0.423800 6.499624e+00 1.913677e+01 9.028427e+00 # Hw SPCE + 634 132 6 0.423800 1.697771e+01 1.500790e+00 7.752660e+00 # Hw SPCE + 635 132 7 -0.847600 1.753163e+01 2.036435e+00 8.390041e+00 # Ow SPCE + 636 132 6 0.423800 1.832824e+01 1.501013e+00 8.670640e+00 # Hw SPCE + 637 133 6 0.423800 2.123345e+01 6.776782e+00 1.356222e+01 # Hw SPCE + 638 133 7 -0.847600 2.025893e+01 6.776905e+00 1.378653e+01 # Ow SPCE + 639 133 6 0.423800 2.004755e+01 7.572890e+00 1.435374e+01 # Hw SPCE + 640 134 6 0.423800 1.676075e+01 2.307585e+01 1.037835e+01 # Hw SPCE + 641 134 7 -0.847600 1.736327e+01 2.308296e+01 9.580278e+00 # Ow SPCE + 642 134 6 0.423800 1.747633e+01 2.214957e+01 9.239673e+00 # Hw SPCE + 643 135 6 0.423800 2.308332e+01 1.990079e+01 1.734716e+01 # Hw SPCE + 644 135 7 -0.847600 2.251516e+01 2.037329e+01 1.802090e+01 # Ow SPCE + 645 135 6 0.423800 2.308348e+01 2.099723e+01 1.855730e+01 # Hw SPCE + 646 136 6 0.423800 1.524120e+01 1.778021e+01 1.003903e+01 # Hw SPCE + 647 136 7 -0.847600 1.434831e+01 1.772938e+01 1.048644e+01 # Ow SPCE + 648 136 6 0.423800 1.437031e+01 1.825750e+01 1.133532e+01 # Hw SPCE + 649 137 6 0.423800 3.562950e+00 1.246085e+01 1.811323e+01 # Hw SPCE + 650 137 7 -0.847600 3.610529e+00 1.334285e+01 1.858207e+01 # Ow SPCE + 651 137 6 0.423800 3.677087e+00 1.407658e+01 1.790591e+01 # Hw SPCE + 652 138 6 0.423800 5.851261e+00 1.931013e+01 1.911320e+01 # Hw SPCE + 653 138 7 -0.847600 6.806735e+00 1.941244e+01 1.938997e+01 # Ow SPCE + 654 138 6 0.423800 7.258203e+00 1.852049e+01 1.936541e+01 # Hw SPCE + 655 139 6 0.423800 2.153578e+01 7.294931e+00 1.088382e+01 # Hw SPCE + 656 139 7 -0.847600 2.212701e+01 8.090570e+00 1.101573e+01 # Ow SPCE + 657 139 6 0.423800 2.307941e+01 7.791755e+00 1.107616e+01 # Hw SPCE + 658 140 6 0.423800 2.308306e+01 3.972352e+00 7.031051e+00 # Hw SPCE + 659 140 7 -0.847600 2.236321e+01 4.123108e+00 6.353490e+00 # Ow SPCE + 660 140 6 0.423800 2.181215e+01 4.912933e+00 6.622753e+00 # Hw SPCE + 661 141 6 0.423800 2.308370e+01 9.178593e+00 1.839880e+01 # Hw SPCE + 662 141 7 -0.847600 2.304676e+01 8.297189e+00 1.886972e+01 # Ow SPCE + 663 141 6 0.423800 2.303685e+01 8.447618e+00 1.985829e+01 # Hw SPCE + 664 142 6 0.423800 9.440737e+00 7.519626e+00 1.247428e+01 # Hw SPCE + 665 142 7 -0.847600 8.448817e+00 7.446001e+00 1.237096e+01 # Ow SPCE + 666 142 6 0.423800 8.218669e+00 6.548949e+00 1.199369e+01 # Hw SPCE + 667 143 6 0.423800 6.360162e+00 1.420517e+01 1.724126e+01 # Hw SPCE + 668 143 7 -0.847600 5.970873e+00 1.377649e+01 1.642597e+01 # Ow SPCE + 669 143 6 0.423800 5.650627e+00 1.448525e+01 1.579739e+01 # Hw SPCE + 670 144 6 0.423800 4.661261e+00 9.258337e+00 1.865074e+01 # Hw SPCE + 671 144 7 -0.847600 4.379531e+00 1.006132e+01 1.917596e+01 # Ow SPCE + 672 144 6 0.423800 4.193469e+00 9.792920e+00 2.012112e+01 # Hw SPCE + 673 145 6 0.423800 1.137056e+01 6.366900e+00 2.308393e+01 # Hw SPCE + 674 145 7 -0.847600 1.157555e+01 5.388637e+00 2.305264e+01 # Ow SPCE + 675 145 6 0.423800 1.256388e+01 5.257500e+00 2.297513e+01 # Hw SPCE + 676 146 6 0.423800 2.308367e+01 1.052071e+01 2.104041e+00 # Hw SPCE + 677 146 7 -0.847600 2.289507e+01 1.039071e+01 3.077453e+00 # Ow SPCE + 678 146 6 0.423800 2.304445e+01 1.125162e+01 3.563787e+00 # Hw SPCE + 679 147 6 0.423800 2.133969e+01 2.308340e+01 1.609424e+01 # Hw SPCE + 680 147 7 -0.847600 2.193245e+01 2.271512e+01 1.681048e+01 # Ow SPCE + 681 147 6 0.423800 2.285563e+01 2.308364e+01 1.670131e+01 # Hw SPCE + 682 148 6 0.423800 1.500982e+00 1.482296e+01 1.922922e+01 # Hw SPCE + 683 148 7 -0.847600 1.520035e+00 1.574796e+01 1.884974e+01 # Ow SPCE + 684 148 6 0.423800 1.500935e+00 1.569901e+01 1.785112e+01 # Hw SPCE + 685 149 6 0.423800 1.877967e+00 7.167550e+00 1.145424e+01 # Hw SPCE + 686 149 7 -0.847600 1.503502e+00 6.241658e+00 1.140424e+01 # Ow SPCE + 687 149 6 0.423800 1.570858e+00 5.805962e+00 1.230181e+01 # Hw SPCE + 688 150 6 0.423800 1.467946e+01 3.395789e+00 2.997268e+00 # Hw SPCE + 689 150 7 -0.847600 1.405131e+01 3.938293e+00 2.439488e+00 # Ow SPCE + 690 150 6 0.423800 1.442452e+01 4.036277e+00 1.516928e+00 # Hw SPCE + 691 151 6 0.423800 2.301843e+01 2.169916e+01 7.325675e+00 # Hw SPCE + 692 151 7 -0.847600 2.307649e+01 2.269631e+01 7.277531e+00 # Ow SPCE + 693 151 6 0.423800 2.215462e+01 2.308329e+01 7.257536e+00 # Hw SPCE + 694 152 6 0.423800 1.262063e+01 2.308388e+01 4.034044e+00 # Hw SPCE + 695 152 7 -0.847600 1.209970e+01 2.308366e+01 4.887648e+00 # Ow SPCE + 696 152 6 0.423800 1.128178e+01 2.251872e+01 4.778831e+00 # Hw SPCE + 697 153 6 0.423800 7.839752e+00 7.294716e+00 5.090479e+00 # Hw SPCE + 698 153 7 -0.847600 7.699482e+00 7.591447e+00 6.035082e+00 # Ow SPCE + 699 153 6 0.423800 7.015866e+00 7.005671e+00 6.470439e+00 # Hw SPCE + 700 154 6 0.423800 1.503751e+00 1.598156e+01 2.172918e+01 # Hw SPCE + 701 154 7 -0.847600 2.473559e+00 1.596603e+01 2.197255e+01 # Ow SPCE + 702 154 6 0.423800 3.026554e+00 1.598208e+01 2.113952e+01 # Hw SPCE + 703 155 6 0.423800 1.038501e+01 1.414222e+01 2.106415e+01 # Hw SPCE + 704 155 7 -0.847600 1.117686e+01 1.472130e+01 2.125813e+01 # Ow SPCE + 705 155 6 0.423800 1.126041e+01 1.485171e+01 2.224606e+01 # Hw SPCE + 706 156 6 0.423800 1.500389e+00 1.076883e+01 1.501507e+00 # Hw SPCE + 707 156 7 -0.847600 2.077741e+00 1.158533e+01 1.501508e+00 # Ow SPCE + 708 156 6 0.423800 1.500375e+00 1.240181e+01 1.501502e+00 # Hw SPCE + 709 157 6 0.423800 1.500241e+00 2.188758e+01 1.503906e+00 # Hw SPCE + 710 157 7 -0.847600 1.502904e+00 2.208895e+01 2.483417e+00 # Ow SPCE + 711 157 6 0.423800 1.500096e+00 2.307957e+01 2.620056e+00 # Hw SPCE + 712 158 6 0.423800 1.132216e+01 2.308349e+01 7.711576e+00 # Hw SPCE + 713 158 7 -0.847600 1.149304e+01 2.251480e+01 8.516185e+00 # Ow SPCE + 714 158 6 0.423800 1.185234e+01 2.308352e+01 9.256092e+00 # Hw SPCE + 715 159 6 0.423800 1.087926e+01 8.584138e+00 1.501116e+00 # Hw SPCE + 716 159 7 -0.847600 1.007117e+01 7.995079e+00 1.501350e+00 # Ow SPCE + 717 159 6 0.423800 1.035720e+01 7.036858e+00 1.501533e+00 # Hw SPCE + 718 160 6 0.423800 1.014023e+01 2.308239e+01 1.445402e+01 # Hw SPCE + 719 160 7 -0.847600 1.108860e+01 2.276531e+01 1.446142e+01 # Ow SPCE + 720 160 6 0.423800 1.119049e+01 2.203461e+01 1.513647e+01 # Hw SPCE + 721 161 6 0.423800 1.384713e+01 1.290380e+01 1.934239e+01 # Hw SPCE + 722 161 7 -0.847600 1.443613e+01 1.367519e+01 1.910147e+01 # Ow SPCE + 723 161 6 0.423800 1.539371e+01 1.341444e+01 1.922420e+01 # Hw SPCE + 724 162 6 0.423800 8.932993e+00 2.308333e+01 6.340697e+00 # Hw SPCE + 725 162 7 -0.847600 8.214202e+00 2.306445e+01 5.645728e+00 # Ow SPCE + 726 162 6 0.423800 8.629390e+00 2.308328e+01 4.736188e+00 # Hw SPCE + 727 163 6 0.423800 2.308134e+01 1.499305e+01 2.038847e+01 # Hw SPCE + 728 163 7 -0.847600 2.307865e+01 1.518122e+01 2.137060e+01 # Ow SPCE + 729 163 6 0.423800 2.308366e+01 1.431799e+01 2.187539e+01 # Hw SPCE + 730 164 6 0.423800 1.122904e+01 2.307752e+01 2.088923e+01 # Hw SPCE + 731 164 7 -0.847600 1.038342e+01 2.308330e+01 2.142298e+01 # Ow SPCE + 732 164 6 0.423800 1.041385e+01 2.235130e+01 2.210361e+01 # Hw SPCE + 733 165 6 0.423800 9.701782e+00 1.115786e+01 2.045283e+01 # Hw SPCE + 734 165 7 -0.847600 8.709349e+00 1.120625e+01 2.056567e+01 # Ow SPCE + 735 165 6 0.423800 8.424057e+00 1.216409e+01 2.059958e+01 # Hw SPCE + 736 166 6 0.423800 1.057776e+01 1.787638e+01 1.001500e+01 # Hw SPCE + 737 166 7 -0.847600 1.125739e+01 1.756332e+01 9.351602e+00 # Ow SPCE + 738 166 6 0.423800 1.195914e+01 1.826635e+01 9.236325e+00 # Hw SPCE + 739 167 6 0.423800 1.851920e+00 1.996266e+01 2.308364e+01 # Hw SPCE + 740 167 7 -0.847600 1.501332e+00 1.918098e+01 2.256781e+01 # Ow SPCE + 741 167 6 0.423800 1.666357e+00 1.834025e+01 2.308351e+01 # Hw SPCE + 742 168 6 0.423800 2.053963e+01 1.671704e+01 2.029064e+00 # Hw SPCE + 743 168 7 -0.847600 1.960458e+01 1.636756e+01 2.088644e+00 # Ow SPCE + 744 168 6 0.423800 1.951138e+01 1.556316e+01 1.501923e+00 # Hw SPCE + 745 169 6 0.423800 2.043260e+01 2.048703e+01 2.308017e+01 # Hw SPCE + 746 169 7 -0.847600 1.943898e+01 2.037431e+01 2.308427e+01 # Ow SPCE + 747 169 6 0.423800 1.921390e+01 1.940039e+01 2.305557e+01 # Hw SPCE + 748 170 6 0.423800 1.820052e+01 1.346565e+01 1.009467e+01 # Hw SPCE + 749 170 7 -0.847600 1.785947e+01 1.430760e+01 1.051275e+01 # Ow SPCE + 750 170 6 0.423800 1.857101e+01 1.500935e+01 1.047725e+01 # Hw SPCE + 751 171 6 0.423800 1.105300e+01 5.768346e+00 4.024958e+00 # Hw SPCE + 752 171 7 -0.847600 1.015378e+01 6.203629e+00 4.068892e+00 # Ow SPCE + 753 171 6 0.423800 9.467934e+00 5.592390e+00 3.673919e+00 # Hw SPCE + 754 172 6 0.423800 1.309746e+01 2.004750e+01 1.347992e+01 # Hw SPCE + 755 172 7 -0.847600 1.251853e+01 1.984810e+01 1.427054e+01 # Ow SPCE + 756 172 6 0.423800 1.159608e+01 1.961987e+01 1.395911e+01 # Hw SPCE + 757 173 6 0.423800 1.118976e+01 1.437170e+01 1.500068e+00 # Hw SPCE + 758 173 7 -0.847600 1.106612e+01 1.350014e+01 1.974517e+00 # Ow SPCE + 759 173 6 0.423800 1.158162e+01 1.278643e+01 1.500307e+00 # Hw SPCE + 760 174 6 0.423800 1.620549e+01 4.562730e+00 2.308134e+01 # Hw SPCE + 761 174 7 -0.847600 1.529137e+01 4.968161e+00 2.308314e+01 # Ow SPCE + 762 174 6 0.423800 1.536893e+01 5.965148e+00 2.308390e+01 # Hw SPCE + 763 175 6 0.423800 1.651743e+00 2.957107e+00 2.308386e+01 # Hw SPCE + 764 175 7 -0.847600 1.505741e+00 1.967823e+00 2.308324e+01 # Ow SPCE + 765 175 6 0.423800 2.389789e+00 1.500429e+00 2.308242e+01 # Hw SPCE + 766 176 6 0.423800 1.671547e+01 1.624845e+01 2.308298e+01 # Hw SPCE + 767 176 7 -0.847600 1.768449e+01 1.600180e+01 2.306979e+01 # Ow SPCE + 768 176 6 0.423800 1.823987e+01 1.683324e+01 2.305381e+01 # Hw SPCE + 769 177 6 0.423800 1.710326e+00 1.799566e+00 4.513757e+00 # Hw SPCE + 770 177 7 -0.847600 2.664477e+00 1.500272e+00 4.518056e+00 # Ow SPCE + 771 177 6 0.423800 3.222487e+00 2.158287e+00 4.012446e+00 # Hw SPCE + 772 178 6 0.423800 1.925140e+01 1.398823e+01 1.383487e+01 # Hw SPCE + 773 178 7 -0.847600 1.861560e+01 1.435344e+01 1.315488e+01 # Ow SPCE + 774 178 6 0.423800 1.861146e+01 1.535218e+01 1.320498e+01 # Hw SPCE + 775 179 6 0.423800 1.500991e+00 6.645130e+00 4.912256e+00 # Hw SPCE + 776 179 7 -0.847600 1.586491e+00 6.350301e+00 3.960539e+00 # Ow SPCE + 777 179 6 0.423800 1.501017e+00 5.355198e+00 3.910907e+00 # Hw SPCE + 778 180 6 0.423800 4.267220e+00 5.642990e+00 2.308633e+01 # Hw SPCE + 779 180 7 -0.847600 3.437958e+00 6.195652e+00 2.300334e+01 # Ow SPCE + 780 180 6 0.423800 3.677927e+00 7.165435e+00 2.304734e+01 # Hw SPCE + 781 181 6 0.423800 1.952089e+01 1.315671e+01 1.823134e+01 # Hw SPCE + 782 181 7 -0.847600 2.014763e+01 1.303189e+01 1.746217e+01 # Ow SPCE + 783 181 6 0.423800 1.965793e+01 1.261226e+01 1.669790e+01 # Hw SPCE + 784 182 6 0.423800 2.114654e+01 1.505601e+01 1.215256e+01 # Hw SPCE + 785 182 7 -0.847600 2.138853e+01 1.408783e+01 1.208875e+01 # Ow SPCE + 786 182 6 0.423800 2.070753e+01 1.360992e+01 1.153391e+01 # Hw SPCE + 787 183 6 0.423800 1.869387e+01 1.500472e+00 4.539924e+00 # Hw SPCE + 788 183 7 -0.847600 1.951325e+01 1.506546e+00 5.113147e+00 # Ow SPCE + 789 183 6 0.423800 1.924596e+01 1.500094e+00 6.076744e+00 # Hw SPCE + 790 184 6 0.423800 1.500154e+00 9.360909e+00 1.479697e+01 # Hw SPCE + 791 184 7 -0.847600 1.500061e+00 8.374494e+00 1.496124e+01 # Ow SPCE + 792 184 6 0.423800 1.604997e+00 7.891784e+00 1.409177e+01 # Hw SPCE + 793 185 6 0.423800 1.729241e+01 3.948903e+00 1.044860e+01 # Hw SPCE + 794 185 7 -0.847600 1.644436e+01 3.419046e+00 1.044052e+01 # Ow SPCE + 795 185 6 0.423800 1.566874e+01 4.033580e+00 1.029644e+01 # Hw SPCE + 796 186 6 0.423800 1.855553e+01 5.330293e+00 1.538522e+01 # Hw SPCE + 797 186 7 -0.847600 1.770523e+01 5.761231e+00 1.568735e+01 # Ow SPCE + 798 186 6 0.423800 1.761711e+01 6.660780e+00 1.525951e+01 # Hw SPCE + 799 187 6 0.423800 2.443611e+00 9.447440e+00 9.845900e+00 # Hw SPCE + 800 187 7 -0.847600 1.506926e+00 9.769012e+00 9.984510e+00 # Ow SPCE + 801 187 6 0.423800 1.500751e+00 1.076796e+01 1.002992e+01 # Hw SPCE + 802 188 6 0.423800 5.438033e+00 1.568834e+01 1.936441e+01 # Hw SPCE + 803 188 7 -0.847600 5.283855e+00 1.662180e+01 1.904056e+01 # Ow SPCE + 804 188 6 0.423800 5.619499e+00 1.670890e+01 1.810260e+01 # Hw SPCE + 805 189 6 0.423800 1.557454e+01 2.213988e+01 1.801263e+01 # Hw SPCE + 806 189 7 -0.847600 1.524258e+01 2.308289e+01 1.798967e+01 # Ow SPCE + 807 189 6 0.423800 1.424762e+01 2.308366e+01 1.788934e+01 # Hw SPCE + 808 190 6 0.423800 1.057154e+01 1.484689e+01 8.596860e+00 # Hw SPCE + 809 190 7 -0.847600 9.692492e+00 1.532217e+01 8.559600e+00 # Ow SPCE + 810 190 6 0.423800 8.954387e+00 1.465212e+01 8.480628e+00 # Hw SPCE + 811 191 6 0.423800 1.920323e+01 2.267003e+01 1.157887e+01 # Hw SPCE + 812 191 7 -0.847600 1.929838e+01 2.173005e+01 1.125120e+01 # Ow SPCE + 813 191 6 0.423800 1.891748e+01 2.110075e+01 1.192863e+01 # Hw SPCE + 814 192 6 0.423800 2.000243e+01 2.151061e+00 1.602880e+01 # Hw SPCE + 815 192 7 -0.847600 1.973152e+01 2.347089e+00 1.697124e+01 # Ow SPCE + 816 192 6 0.423800 1.979004e+01 3.331522e+00 1.713697e+01 # Hw SPCE + 817 193 6 0.423800 9.751085e+00 1.967881e+01 1.944501e+01 # Hw SPCE + 818 193 7 -0.847600 9.951239e+00 2.063520e+01 1.965774e+01 # Ow SPCE + 819 193 6 0.423800 9.134828e+00 2.107005e+01 2.003771e+01 # Hw SPCE + 820 194 6 0.423800 1.592049e+01 1.476931e+01 1.282455e+01 # Hw SPCE + 821 194 7 -0.847600 1.586696e+01 1.546026e+01 1.210364e+01 # Ow SPCE + 822 194 6 0.423800 1.515705e+01 1.520344e+01 1.144784e+01 # Hw SPCE + 823 195 6 0.423800 1.561155e+01 1.497617e+01 5.967210e+00 # Hw SPCE + 824 195 7 -0.847600 1.464521e+01 1.523316e+01 5.955416e+00 # Ow SPCE + 825 195 6 0.423800 1.421346e+01 1.486883e+01 5.130276e+00 # Hw SPCE + 826 196 6 0.423800 1.868083e+01 2.013164e+01 5.913341e+00 # Hw SPCE + 827 196 7 -0.847600 1.947124e+01 2.041129e+01 5.368314e+00 # Ow SPCE + 828 196 6 0.423800 1.953281e+01 1.983749e+01 4.551640e+00 # Hw SPCE + 829 197 6 0.423800 1.500247e+00 3.046962e+00 9.899672e+00 # Hw SPCE + 830 197 7 -0.847600 1.507957e+00 2.458265e+00 1.070799e+01 # Ow SPCE + 831 197 6 0.423800 1.501427e+00 1.499922e+00 1.042244e+01 # Hw SPCE + 832 198 6 0.423800 2.708409e+00 1.347794e+01 2.308354e+01 # Hw SPCE + 833 198 7 -0.847600 1.754960e+00 1.323403e+01 2.290623e+01 # Ow SPCE + 834 198 6 0.423800 1.586828e+00 1.324130e+01 2.192049e+01 # Hw SPCE + 835 199 6 0.423800 4.154616e+00 1.500425e+00 1.054638e+01 # Hw SPCE + 836 199 7 -0.847600 4.247121e+00 1.922661e+00 9.644629e+00 # Ow SPCE + 837 199 6 0.423800 5.010402e+00 1.500454e+00 9.155607e+00 # Hw SPCE + 838 200 6 0.423800 1.762237e+01 1.502351e+00 1.849808e+01 # Hw SPCE + 839 200 7 -0.847600 1.729365e+01 2.354964e+00 1.890428e+01 # Ow SPCE + 840 200 6 0.423800 1.801943e+01 2.761228e+00 1.945943e+01 # Hw SPCE + 841 201 6 0.423800 2.073145e+01 1.006627e+01 1.744295e+01 # Hw SPCE + 842 201 7 -0.847600 2.019811e+01 1.039085e+01 1.822410e+01 # Ow SPCE + 843 201 6 0.423800 2.077856e+01 1.041248e+01 1.903811e+01 # Hw SPCE + 844 202 6 0.423800 4.539641e+00 1.628968e+01 4.982484e+00 # Hw SPCE + 845 202 7 -0.847600 5.021701e+00 1.563139e+01 4.404330e+00 # Ow SPCE + 846 202 6 0.423800 5.178799e+00 1.478834e+01 4.918716e+00 # Hw SPCE + 847 203 6 0.423800 2.308370e+01 6.162692e+00 1.519845e+00 # Hw SPCE + 848 203 7 -0.847600 2.250634e+01 6.979173e+00 1.523981e+00 # Ow SPCE + 849 203 6 0.423800 2.308370e+01 7.795651e+00 1.528154e+00 # Hw SPCE + 850 204 6 0.423800 1.368660e+01 2.198058e+01 2.033000e+01 # Hw SPCE + 851 204 7 -0.847600 1.463829e+01 2.213141e+01 2.059745e+01 # Ow SPCE + 852 204 6 0.423800 1.512107e+01 2.125594e+01 2.061953e+01 # Hw SPCE + 853 205 6 0.423800 1.846059e+01 1.500053e+00 1.141290e+01 # Hw SPCE + 854 205 7 -0.847600 1.926385e+01 2.065744e+00 1.122645e+01 # Ow SPCE + 855 205 6 0.423800 2.008731e+01 1.500053e+00 1.127008e+01 # Hw SPCE + 856 206 6 0.423800 1.066298e+01 1.501229e+00 3.934877e+00 # Hw SPCE + 857 206 7 -0.847600 1.114100e+01 2.368208e+00 4.075751e+00 # Ow SPCE + 858 206 6 0.423800 1.047225e+01 3.100510e+00 4.204223e+00 # Hw SPCE + 859 207 6 0.423800 7.188845e+00 1.283403e+01 1.369579e+01 # Hw SPCE + 860 207 7 -0.847600 7.206496e+00 1.224754e+01 1.450555e+01 # Ow SPCE + 861 207 6 0.423800 6.623625e+00 1.144962e+01 1.435196e+01 # Hw SPCE + 862 208 6 0.423800 1.295987e+01 1.545417e+01 9.814546e+00 # Hw SPCE + 863 208 7 -0.847600 1.253641e+01 1.489427e+01 1.052673e+01 # Ow SPCE + 864 208 6 0.423800 1.181673e+01 1.542004e+01 1.098018e+01 # Hw SPCE + 865 209 6 0.423800 2.308377e+01 1.502723e+00 1.500021e+00 # Hw SPCE + 866 209 7 -0.847600 2.250626e+01 2.319107e+00 1.500232e+00 # Ow SPCE + 867 209 6 0.423800 2.308347e+01 3.135703e+00 1.500350e+00 # Hw SPCE + 868 210 6 0.423800 2.078213e+01 1.266470e+01 2.915765e+00 # Hw SPCE + 869 210 7 -0.847600 2.006557e+01 1.333918e+01 3.093618e+00 # Ow SPCE + 870 210 6 0.423800 2.045351e+01 1.411381e+01 3.593071e+00 # Hw SPCE + 871 211 6 0.423800 1.804292e+01 6.606341e+00 2.308192e+01 # Hw SPCE + 872 211 7 -0.847600 1.888073e+01 7.152308e+00 2.308216e+01 # Ow SPCE + 873 211 6 0.423800 1.864523e+01 8.124184e+00 2.308242e+01 # Hw SPCE + 874 212 6 0.423800 2.308373e+01 2.000085e+01 2.243242e+01 # Hw SPCE + 875 212 7 -0.847600 2.308339e+01 2.043906e+01 2.153355e+01 # Ow SPCE + 876 212 6 0.423800 2.222096e+01 2.024238e+01 2.106717e+01 # Hw SPCE + 877 213 6 0.423800 6.361486e+00 1.149248e+01 8.653564e+00 # Hw SPCE + 878 213 7 -0.847600 6.153503e+00 1.246636e+01 8.744668e+00 # Ow SPCE + 879 213 6 0.423800 6.925825e+00 1.293326e+01 9.175395e+00 # Hw SPCE + 880 214 6 0.423800 1.665348e+01 1.049801e+01 1.400173e+01 # Hw SPCE + 881 214 7 -0.847600 1.681313e+01 1.148477e+01 1.397314e+01 # Ow SPCE + 882 214 6 0.423800 1.779502e+01 1.166535e+01 1.403045e+01 # Hw SPCE + 883 215 6 0.423800 1.459986e+01 1.642327e+00 9.124688e+00 # Hw SPCE + 884 215 7 -0.847600 1.405544e+01 2.186623e+00 8.486450e+00 # Ow SPCE + 885 215 6 0.423800 1.464401e+01 2.855828e+00 8.032859e+00 # Hw SPCE + 886 216 6 0.423800 4.037592e+00 7.966598e+00 5.397140e+00 # Hw SPCE + 887 216 7 -0.847600 4.735269e+00 7.382657e+00 4.982098e+00 # Ow SPCE + 888 216 6 0.423800 4.484927e+00 7.186632e+00 4.033994e+00 # Hw SPCE + 889 217 6 0.423800 1.743559e+01 1.768078e+01 1.169214e+01 # Hw SPCE + 890 217 7 -0.847600 1.772595e+01 1.863742e+01 1.166911e+01 # Ow SPCE + 891 217 6 0.423800 1.692057e+01 1.923013e+01 1.166260e+01 # Hw SPCE + 892 218 6 0.423800 1.502404e+00 1.386767e+01 1.576264e+01 # Hw SPCE + 893 218 7 -0.847600 1.499830e+00 1.313752e+01 1.644593e+01 # Ow SPCE + 894 218 6 0.423800 1.502384e+00 1.224994e+01 1.598529e+01 # Hw SPCE + 895 219 6 0.423800 1.939247e+01 5.630160e+00 1.101805e+01 # Hw SPCE + 896 219 7 -0.847600 2.002090e+01 4.969982e+00 1.142944e+01 # Ow SPCE + 897 219 6 0.423800 1.960806e+01 4.587097e+00 1.225586e+01 # Hw SPCE + 898 220 6 0.423800 5.134758e+00 7.913167e+00 1.501380e+00 # Hw SPCE + 899 220 7 -0.847600 5.580629e+00 8.808264e+00 1.500828e+00 # Ow SPCE + 900 220 6 0.423800 4.885331e+00 9.526986e+00 1.500318e+00 # Hw SPCE + 901 221 6 0.423800 8.366160e+00 1.464484e+01 1.539617e+01 # Hw SPCE + 902 221 7 -0.847600 8.547385e+00 1.537504e+01 1.605493e+01 # Ow SPCE + 903 221 6 0.423800 7.869520e+00 1.610151e+01 1.594212e+01 # Hw SPCE + 904 222 6 0.423800 9.585645e+00 1.095762e+01 1.957191e+00 # Hw SPCE + 905 222 7 -0.847600 8.603373e+00 1.086107e+01 2.117879e+00 # Ow SPCE + 906 222 6 0.423800 8.231275e+00 1.016762e+01 1.500897e+00 # Hw SPCE + 907 223 6 0.423800 1.786257e+01 1.120189e+01 7.736961e+00 # Hw SPCE + 908 223 7 -0.847600 1.731586e+01 1.202914e+01 7.866422e+00 # Ow SPCE + 909 223 6 0.423800 1.778909e+01 1.280894e+01 7.456584e+00 # Hw SPCE + 910 224 6 0.423800 2.308346e+01 7.807348e+00 8.324105e+00 # Hw SPCE + 911 224 7 -0.847600 2.307467e+01 7.163109e+00 7.559331e+00 # Ow SPCE + 912 224 6 0.423800 2.308348e+01 7.669323e+00 6.696968e+00 # Hw SPCE + 913 225 6 0.423800 4.660436e+00 2.986741e+00 1.500085e+00 # Hw SPCE + 914 225 7 -0.847600 4.239665e+00 3.893908e+00 1.500077e+00 # Ow SPCE + 915 225 6 0.423800 4.954709e+00 4.592988e+00 1.500234e+00 # Hw SPCE + 916 226 6 0.423800 1.402606e+01 1.595470e+01 2.272668e+01 # Hw SPCE + 917 226 7 -0.847600 1.436771e+01 1.568644e+01 2.182595e+01 # Ow SPCE + 918 226 6 0.423800 1.390966e+01 1.484751e+01 2.153202e+01 # Hw SPCE + 919 227 6 0.423800 2.079230e+01 1.854838e+01 1.696417e+01 # Hw SPCE + 920 227 7 -0.847600 2.002925e+01 1.839228e+01 1.759138e+01 # Ow SPCE + 921 227 6 0.423800 1.948782e+01 1.922911e+01 1.767239e+01 # Hw SPCE + 922 228 6 0.423800 4.951013e+00 7.723397e+00 8.135265e+00 # Hw SPCE + 923 228 7 -0.847600 4.224781e+00 8.410134e+00 8.103955e+00 # Ow SPCE + 924 228 6 0.423800 4.630366e+00 9.324177e+00 8.099037e+00 # Hw SPCE + 925 229 6 0.423800 2.440209e+00 1.476835e+01 4.139273e+00 # Hw SPCE + 926 229 7 -0.847600 1.499530e+00 1.443717e+01 4.065506e+00 # Ow SPCE + 927 229 6 0.423800 1.502084e+00 1.343989e+01 3.991819e+00 # Hw SPCE + 928 230 6 0.423800 2.053787e+01 1.684602e+01 1.981683e+01 # Hw SPCE + 929 230 7 -0.847600 2.035250e+01 1.743338e+01 2.060464e+01 # Ow SPCE + 930 230 6 0.423800 2.037540e+01 1.839140e+01 2.031886e+01 # Hw SPCE + 931 231 6 0.423800 1.500537e+00 2.308288e+01 2.029936e+01 # Hw SPCE + 932 231 7 -0.847600 1.844312e+00 2.308384e+01 2.123841e+01 # Ow SPCE + 933 231 6 0.423800 1.500640e+00 2.227764e+01 2.172000e+01 # Hw SPCE + 934 232 6 0.423800 1.210614e+01 1.681148e+01 2.647171e+00 # Hw SPCE + 935 232 7 -0.847600 1.266837e+01 1.722094e+01 1.928671e+00 # Ow SPCE + 936 232 6 0.423800 1.216668e+01 1.797265e+01 1.500591e+00 # Hw SPCE + 937 233 6 0.423800 1.389350e+01 1.369530e+01 2.664397e+00 # Hw SPCE + 938 233 7 -0.847600 1.377246e+01 1.464552e+01 2.377276e+00 # Ow SPCE + 939 233 6 0.423800 1.464952e+01 1.512324e+01 2.427644e+00 # Hw SPCE + 940 234 6 0.423800 1.500273e+00 1.708098e+01 3.032217e+00 # Hw SPCE + 941 234 7 -0.847600 1.500237e+00 1.790232e+01 2.461784e+00 # Ow SPCE + 942 234 6 0.423800 1.647360e+00 1.764487e+01 1.506760e+00 # Hw SPCE + 943 235 6 0.423800 7.669382e+00 1.335659e+01 1.521961e+00 # Hw SPCE + 944 235 7 -0.847600 7.401128e+00 1.431964e+01 1.498117e+00 # Ow SPCE + 945 235 6 0.423800 6.404080e+00 1.438884e+01 1.531395e+00 # Hw SPCE + 946 236 6 0.423800 1.586734e+01 1.500263e+00 1.223144e+01 # Hw SPCE + 947 236 7 -0.847600 1.488922e+01 1.708201e+00 1.222548e+01 # Ow SPCE + 948 236 6 0.423800 1.474888e+01 2.658956e+00 1.250183e+01 # Hw SPCE + 949 237 6 0.423800 2.307867e+01 2.308109e+01 4.372005e+00 # Hw SPCE + 950 237 7 -0.847600 2.209683e+01 2.295579e+01 4.514454e+00 # Ow SPCE + 951 237 6 0.423800 2.191560e+01 2.200610e+01 4.769888e+00 # Hw SPCE + 952 238 6 0.423800 8.795930e+00 9.840646e+00 7.244856e+00 # Hw SPCE + 953 238 7 -0.847600 9.503821e+00 1.053173e+01 7.390760e+00 # Ow SPCE + 954 238 6 0.423800 1.030348e+01 1.010562e+01 7.813812e+00 # Hw SPCE + 955 239 6 0.423800 1.323973e+01 1.500546e+00 2.016553e+01 # Hw SPCE + 956 239 7 -0.847600 1.412458e+01 1.956750e+00 2.007114e+01 # Ow SPCE + 957 239 6 0.423800 1.466099e+01 1.500100e+00 1.936139e+01 # Hw SPCE + 958 240 6 0.423800 8.518437e+00 4.732715e+00 6.105793e+00 # Hw SPCE + 959 240 7 -0.847600 8.756199e+00 3.770878e+00 6.241213e+00 # Ow SPCE + 960 240 6 0.423800 8.155944e+00 3.197457e+00 5.683645e+00 # Hw SPCE + 961 241 6 0.423800 2.214391e+01 1.677168e+01 1.404872e+01 # Hw SPCE + 962 241 7 -0.847600 2.308319e+01 1.642853e+01 1.404645e+01 # Ow SPCE + 963 241 6 0.423800 2.307295e+01 1.542896e+01 1.407393e+01 # Hw SPCE + 964 242 6 0.423800 2.696799e+00 6.249252e+00 1.500023e+00 # Hw SPCE + 965 242 7 -0.847600 2.492901e+00 7.228241e+00 1.502213e+00 # Ow SPCE + 966 242 6 0.423800 1.501940e+00 7.362306e+00 1.507049e+00 # Hw SPCE + 967 243 6 0.423800 1.253019e+01 1.500106e+00 2.308368e+01 # Hw SPCE + 968 243 7 -0.847600 1.348371e+01 1.753107e+00 2.292000e+01 # Ow SPCE + 969 243 6 0.423800 1.353085e+01 2.712105e+00 2.264053e+01 # Hw SPCE + 970 244 6 0.423800 2.055644e+01 2.893345e+00 8.012579e+00 # Hw SPCE + 971 244 7 -0.847600 1.984688e+01 3.597975e+00 8.017259e+00 # Ow SPCE + 972 244 6 0.423800 1.960120e+01 3.817338e+00 8.961463e+00 # Hw SPCE + 973 245 6 0.423800 4.214840e+00 2.289607e+01 1.510713e+00 # Hw SPCE + 974 245 7 -0.847600 5.192930e+00 2.308159e+01 1.605192e+00 # Ow SPCE + 975 245 6 0.423800 5.705568e+00 2.222958e+01 1.498968e+00 # Hw SPCE + 976 246 6 0.423800 1.485142e+01 7.830932e+00 6.031783e+00 # Hw SPCE + 977 246 7 -0.847600 1.457070e+01 8.358712e+00 5.230134e+00 # Ow SPCE + 978 246 6 0.423800 1.447469e+01 7.746765e+00 4.445084e+00 # Hw SPCE + 979 247 6 0.423800 1.508035e+01 9.333282e+00 1.593201e+01 # Hw SPCE + 980 247 7 -0.847600 1.481779e+01 8.416189e+00 1.623202e+01 # Ow SPCE + 981 247 6 0.423800 1.561262e+01 7.953716e+00 1.662492e+01 # Hw SPCE + 982 248 6 0.423800 2.204401e+01 5.790407e+00 2.308291e+01 # Hw SPCE + 983 248 7 -0.847600 2.290056e+01 6.142421e+00 2.270554e+01 # Ow SPCE + 984 248 6 0.423800 2.308360e+01 7.049723e+00 2.308408e+01 # Hw SPCE + 985 249 6 0.423800 1.051327e+01 9.899749e+00 1.562676e+01 # Hw SPCE + 986 249 7 -0.847600 1.038779e+01 9.307896e+00 1.483054e+01 # Ow SPCE + 987 249 6 0.423800 9.420678e+00 9.291213e+00 1.457674e+01 # Hw SPCE + 988 250 6 0.423800 1.288312e+01 2.305561e+01 2.308376e+01 # Hw SPCE + 989 250 7 -0.847600 1.341990e+01 2.221188e+01 2.308372e+01 # Ow SPCE + 990 250 6 0.423800 1.280333e+01 2.142458e+01 2.308385e+01 # Hw SPCE + 991 251 6 0.423800 1.835665e+01 1.791236e+01 9.037184e+00 # Hw SPCE + 992 251 7 -0.847600 1.768017e+01 1.863873e+01 8.915696e+00 # Ow SPCE + 993 251 6 0.423800 1.814802e+01 1.951741e+01 8.820626e+00 # Hw SPCE + 994 252 6 0.423800 7.472477e+00 9.271666e+00 2.308385e+01 # Hw SPCE + 995 252 7 -0.847600 6.942137e+00 8.423881e+00 2.308320e+01 # Ow SPCE + 996 252 6 0.423800 5.966063e+00 8.641318e+00 2.308260e+01 # Hw SPCE + 997 253 6 0.423800 4.435011e+00 1.100864e+01 1.595486e+01 # Hw SPCE + 998 253 7 -0.847600 3.962529e+00 1.133464e+01 1.513603e+01 # Ow SPCE + 999 253 6 0.423800 4.085903e+00 1.232339e+01 1.505143e+01 # Hw SPCE + 1000 254 6 0.423800 1.514178e+01 8.810569e+00 2.012352e+01 # Hw SPCE + 1001 254 7 -0.847600 1.478935e+01 8.922932e+00 1.919445e+01 # Ow SPCE + 1002 254 6 0.423800 1.527333e+01 9.672418e+00 1.874274e+01 # Hw SPCE + 1003 255 6 0.423800 1.322909e+01 1.325843e+01 1.266563e+01 # Hw SPCE + 1004 255 7 -0.847600 1.331361e+01 1.403386e+01 1.329138e+01 # Ow SPCE + 1005 255 6 0.423800 1.240787e+01 1.441809e+01 1.347024e+01 # Hw SPCE + 1006 256 6 0.423800 1.768847e+01 1.704445e+01 1.988187e+01 # Hw SPCE + 1007 256 7 -0.847600 1.699788e+01 1.664719e+01 2.048625e+01 # Ow SPCE + 1008 256 6 0.423800 1.630705e+01 1.733728e+01 2.070198e+01 # Hw SPCE + 1009 257 6 0.423800 2.043601e+01 9.571548e+00 2.163089e+01 # Hw SPCE + 1010 257 7 -0.847600 2.047815e+01 8.690199e+00 2.116031e+01 # Ow SPCE + 1011 257 6 0.423800 2.103953e+01 8.055385e+00 2.169121e+01 # Hw SPCE + 1012 258 6 0.423800 1.731769e+01 3.396429e+00 5.873183e+00 # Hw SPCE + 1013 258 7 -0.847600 1.807871e+01 3.926753e+00 5.499549e+00 # Ow SPCE + 1014 258 6 0.423800 1.776351e+01 4.848544e+00 5.273826e+00 # Hw SPCE + 1015 259 6 0.423800 1.868207e+01 2.785702e+00 2.308368e+01 # Hw SPCE + 1016 259 7 -0.847600 1.904863e+01 2.035633e+00 2.253319e+01 # Ow SPCE + 1017 259 6 0.423800 1.968945e+01 1.500481e+00 2.308360e+01 # Hw SPCE + 1018 260 6 0.423800 1.518175e+01 2.068737e+01 9.560816e+00 # Hw SPCE + 1019 260 7 -0.847600 1.426642e+01 2.029092e+01 9.490079e+00 # Ow SPCE + 1020 260 6 0.423800 1.358832e+01 2.102432e+01 9.442120e+00 # Hw SPCE + 1021 261 6 0.423800 8.693977e+00 1.956903e+01 2.308011e+01 # Hw SPCE + 1022 261 7 -0.847600 8.395355e+00 1.949804e+01 2.212839e+01 # Ow SPCE + 1023 261 6 0.423800 8.718691e+00 1.863463e+01 2.174112e+01 # Hw SPCE + 1024 262 6 0.423800 1.566664e+01 1.750040e+01 1.508976e+00 # Hw SPCE + 1025 262 7 -0.847600 1.666348e+01 1.742140e+01 1.501083e+00 # Ow SPCE + 1026 262 6 0.423800 1.692127e+01 1.645520e+01 1.499495e+00 # Hw SPCE + 1027 263 6 0.423800 3.754771e+00 2.308349e+01 1.510677e+01 # Hw SPCE + 1028 263 7 -0.847600 3.406473e+00 2.259727e+01 1.430535e+01 # Ow SPCE + 1029 263 6 0.423800 2.612802e+00 2.308331e+01 1.393949e+01 # Hw SPCE + 1030 264 6 0.423800 1.531923e+01 1.925699e+01 1.489542e+01 # Hw SPCE + 1031 264 7 -0.847600 1.623890e+01 1.915433e+01 1.451639e+01 # Ow SPCE + 1032 264 6 0.423800 1.635036e+01 1.822722e+01 1.415855e+01 # Hw SPCE + 1033 265 6 0.423800 2.216072e+01 2.179388e+01 2.079631e+00 # Hw SPCE + 1034 265 7 -0.847600 2.221658e+01 2.261038e+01 1.504988e+00 # Ow SPCE + 1035 265 6 0.423800 2.308228e+01 2.308045e+01 1.677018e+00 # Hw SPCE + 1036 266 6 0.423800 1.055946e+01 1.500954e+00 2.076124e+01 # Hw SPCE + 1037 266 7 -0.847600 9.951204e+00 1.509160e+00 1.996754e+01 # Ow SPCE + 1038 266 6 0.423800 9.000126e+00 1.500421e+00 2.027636e+01 # Hw SPCE + 1039 267 6 0.423800 2.835113e+00 9.241081e+00 3.285132e+00 # Hw SPCE + 1040 267 7 -0.847600 1.891183e+00 9.033466e+00 3.541827e+00 # Ow SPCE + 1041 267 6 0.423800 1.500057e+00 9.812389e+00 4.032029e+00 # Hw SPCE + 1042 268 6 0.423800 1.500547e+00 2.066377e+01 1.433976e+01 # Hw SPCE + 1043 268 7 -0.847600 2.023076e+00 2.047954e+01 1.517224e+01 # Ow SPCE + 1044 268 6 0.423800 1.500616e+00 1.986652e+01 1.576489e+01 # Hw SPCE + 1045 269 6 0.423800 1.452638e+01 1.780542e+01 3.859884e+00 # Hw SPCE + 1046 269 7 -0.847600 1.518172e+01 1.754463e+01 4.568769e+00 # Ow SPCE + 1047 269 6 0.423800 1.592991e+01 1.702507e+01 4.156142e+00 # Hw SPCE + 1048 270 6 0.423800 1.090310e+01 2.061303e+01 1.502853e+00 # Hw SPCE + 1049 270 7 -0.847600 1.189867e+01 2.070703e+01 1.501952e+00 # Ow SPCE + 1050 270 6 0.423800 1.214188e+01 2.167700e+01 1.500106e+00 # Hw SPCE + 1051 271 6 0.423800 1.979598e+01 2.308383e+01 2.584803e+00 # Hw SPCE + 1052 271 7 -0.847600 1.954056e+01 2.308345e+01 1.617975e+00 # Ow SPCE + 1053 271 6 0.423800 1.868219e+01 2.258412e+01 1.500195e+00 # Hw SPCE + 1054 272 6 0.423800 3.226319e+00 2.000471e+01 2.339988e+00 # Hw SPCE + 1055 272 7 -0.847600 4.060416e+00 2.042838e+01 2.693235e+00 # Ow SPCE + 1056 272 6 0.423800 3.828471e+00 2.104336e+01 3.446894e+00 # Hw SPCE + 1057 273 6 0.423800 2.157753e+01 6.330152e+00 4.258227e+00 # Hw SPCE + 1058 273 7 -0.847600 2.255424e+01 6.544185e+00 4.243126e+00 # Ow SPCE + 1059 273 6 0.423800 2.308155e+01 5.694558e+00 4.233971e+00 # Hw SPCE + 1060 274 6 0.423800 1.523604e+01 5.281276e+00 1.714490e+01 # Hw SPCE + 1061 274 7 -0.847600 1.537279e+01 4.525636e+00 1.778545e+01 # Ow SPCE + 1062 274 6 0.423800 1.448514e+01 4.151418e+00 1.805385e+01 # Hw SPCE + 1063 275 6 0.423800 9.486814e+00 1.112923e+01 2.308581e+01 # Hw SPCE + 1064 275 7 -0.847600 9.630821e+00 1.211716e+01 2.302864e+01 # Ow SPCE + 1065 275 6 0.423800 1.061115e+01 1.231305e+01 2.305287e+01 # Hw SPCE + 1066 276 6 0.423800 2.067408e+01 3.717857e+00 4.059623e+00 # Hw SPCE + 1067 276 7 -0.847600 2.160765e+01 3.479275e+00 3.792194e+00 # Ow SPCE + 1068 276 6 0.423800 2.183459e+01 2.572360e+00 4.147160e+00 # Hw SPCE + 1069 277 6 0.423800 2.308349e+01 1.768376e+01 1.500065e+00 # Hw SPCE + 1070 277 7 -0.847600 2.250611e+01 1.850023e+01 1.502588e+00 # Ow SPCE + 1071 277 6 0.423800 2.308344e+01 1.931673e+01 1.502920e+00 # Hw SPCE + 1072 278 6 0.423800 1.500209e+00 1.812827e+01 9.982227e+00 # Hw SPCE + 1073 278 7 -0.847600 1.846627e+00 1.719589e+01 1.008546e+01 # Ow SPCE + 1074 278 6 0.423800 1.500130e+00 1.680402e+01 1.093774e+01 # Hw SPCE + 1075 279 6 0.423800 1.640399e+01 9.713505e+00 2.308340e+01 # Hw SPCE + 1076 279 7 -0.847600 1.670158e+01 1.066820e+01 2.308236e+01 # Ow SPCE + 1077 279 6 0.423800 1.770087e+01 1.070585e+01 2.308244e+01 # Hw SPCE + 1078 280 6 0.423800 1.002632e+01 3.407193e+00 1.500589e+00 # Hw SPCE + 1079 280 7 -0.847600 1.049299e+01 4.291624e+00 1.500643e+00 # Ow SPCE + 1080 280 6 0.423800 1.148239e+01 4.146431e+00 1.500675e+00 # Hw SPCE + 1081 281 6 0.423800 1.186335e+01 7.952644e+00 5.485674e+00 # Hw SPCE + 1082 281 7 -0.847600 1.141548e+01 7.949225e+00 6.379765e+00 # Ow SPCE + 1083 281 6 0.423800 1.042845e+01 7.844941e+00 6.257734e+00 # Hw SPCE + 1084 282 6 0.423800 1.740628e+01 1.051521e+01 1.679838e+01 # Hw SPCE + 1085 282 7 -0.847600 1.822638e+01 1.020388e+01 1.631827e+01 # Ow SPCE + 1086 282 6 0.423800 1.808889e+01 9.267032e+00 1.599669e+01 # Hw SPCE + 1087 283 6 0.423800 2.047363e+01 1.556427e+01 5.928976e+00 # Hw SPCE + 1088 283 7 -0.847600 2.022455e+01 1.554614e+01 6.897289e+00 # Ow SPCE + 1089 283 6 0.423800 1.977453e+01 1.467870e+01 7.109510e+00 # Hw SPCE + 1090 284 6 0.423800 1.503872e+00 2.308282e+01 5.815345e+00 # Hw SPCE + 1091 284 7 -0.847600 2.158855e+00 2.251024e+01 5.322249e+00 # Ow SPCE + 1092 284 6 0.423800 2.889240e+00 2.308346e+01 4.950832e+00 # Hw SPCE + 1093 285 6 0.423800 1.511657e+01 1.500470e+00 5.528005e+00 # Hw SPCE + 1094 285 7 -0.847600 1.413016e+01 1.506916e+00 5.692162e+00 # Ow SPCE + 1095 285 6 0.423800 1.364655e+01 1.500132e+00 4.816903e+00 # Hw SPCE + 1096 286 6 0.423800 3.779949e+00 1.945208e+01 9.282090e+00 # Hw SPCE + 1097 286 7 -0.847600 3.893085e+00 1.961909e+01 8.302648e+00 # Ow SPCE + 1098 286 6 0.423800 3.748722e+00 1.876657e+01 7.800292e+00 # Hw SPCE + 1099 287 6 0.423800 2.200889e+01 2.308388e+01 1.084905e+01 # Hw SPCE + 1100 287 7 -0.847600 2.269832e+01 2.308383e+01 1.012469e+01 # Ow SPCE + 1101 287 6 0.423800 2.308389e+01 2.216586e+01 1.003159e+01 # Hw SPCE + 1102 288 6 0.423800 2.214123e+01 3.070229e+00 2.308343e+01 # Hw SPCE + 1103 288 7 -0.847600 2.308396e+01 2.736677e+00 2.308330e+01 # Ow SPCE + 1104 288 6 0.423800 2.308371e+01 1.736678e+00 2.308332e+01 # Hw SPCE + 1105 289 6 0.423800 9.597037e+00 9.070725e+00 3.942389e+00 # Hw SPCE + 1106 289 7 -0.847600 9.501749e+00 9.828859e+00 4.587488e+00 # Ow SPCE + 1107 289 6 0.423800 1.040678e+01 1.018693e+01 4.817049e+00 # Hw SPCE + 1108 290 6 0.423800 1.985290e+00 2.220432e+00 1.500076e+00 # Hw SPCE + 1109 290 7 -0.847600 1.500258e+00 2.924621e+00 2.018596e+00 # Ow SPCE + 1110 290 6 0.423800 1.500054e+00 3.779654e+00 1.500023e+00 # Hw SPCE + 1111 291 6 0.423800 5.471621e+00 1.924291e+01 1.367872e+01 # Hw SPCE + 1112 291 7 -0.847600 5.101710e+00 2.013726e+01 1.342714e+01 # Ow SPCE + 1113 291 6 0.423800 4.103737e+00 2.011382e+01 1.348629e+01 # Hw SPCE + 1114 292 6 0.423800 4.984452e+00 2.219705e+01 1.783199e+01 # Hw SPCE + 1115 292 7 -0.847600 5.421075e+00 2.308516e+01 1.768835e+01 # Ow SPCE + 1116 292 6 0.423800 5.921763e+00 2.307432e+01 1.682279e+01 # Hw SPCE + 1117 293 6 0.423800 1.873530e+01 9.747221e+00 1.230359e+01 # Hw SPCE + 1118 293 7 -0.847600 1.949996e+01 9.121543e+00 1.214927e+01 # Ow SPCE + 1119 293 6 0.423800 1.915803e+01 8.267750e+00 1.175670e+01 # Hw SPCE + 1120 294 6 0.423800 1.344691e+01 1.038184e+01 7.901796e+00 # Hw SPCE + 1121 294 7 -0.847600 1.297907e+01 9.505817e+00 8.018855e+00 # Ow SPCE + 1122 294 6 0.423800 1.364030e+01 8.809501e+00 8.297988e+00 # Hw SPCE + 1123 295 6 0.423800 1.274317e+01 2.098957e+01 6.513969e+00 # Hw SPCE + 1124 295 7 -0.847600 1.193412e+01 2.046683e+01 6.782637e+00 # Ow SPCE + 1125 295 6 0.423800 1.215245e+01 1.949096e+01 6.781985e+00 # Hw SPCE + 1126 296 6 0.423800 1.504575e+01 1.973844e+01 2.308317e+01 # Hw SPCE + 1127 296 7 -0.847600 1.550503e+01 1.885016e+01 2.308427e+01 # Ow SPCE + 1128 296 6 0.423800 1.649554e+01 1.898705e+01 2.307147e+01 # Hw SPCE + 1129 297 6 0.423800 7.454647e+00 1.500126e+00 1.978542e+00 # Hw SPCE + 1130 297 7 -0.847600 8.030681e+00 1.944034e+00 2.664932e+00 # Ow SPCE + 1131 297 6 0.423800 7.895845e+00 1.500106e+00 3.550792e+00 # Hw SPCE + 1132 298 6 0.423800 1.731788e+01 1.544790e+01 8.069694e+00 # Hw SPCE + 1133 298 7 -0.847600 1.658800e+01 1.584760e+01 8.624240e+00 # Ow SPCE + 1134 298 6 0.423800 1.588451e+01 1.515806e+01 8.796368e+00 # Hw SPCE + 1135 299 6 0.423800 2.145040e+01 2.308364e+01 2.308299e+01 # Hw SPCE + 1136 299 7 -0.847600 2.226691e+01 2.250631e+01 2.308318e+01 # Ow SPCE + 1137 299 6 0.423800 2.308338e+01 2.308369e+01 2.308346e+01 # Hw SPCE + 1138 300 6 0.423800 1.624409e+00 2.192644e+01 1.126489e+01 # Hw SPCE + 1139 300 7 -0.847600 1.503181e+00 2.099497e+01 1.160792e+01 # Ow SPCE + 1140 300 6 0.423800 2.289808e+00 2.043723e+01 1.134308e+01 # Hw SPCE + 1141 301 6 0.423800 2.308339e+01 1.830787e+01 1.199725e+01 # Hw SPCE + 1142 301 7 -0.847600 2.308346e+01 1.780196e+01 1.113466e+01 # Ow SPCE + 1143 301 6 0.423800 2.306937e+01 1.682017e+01 1.132407e+01 # Hw SPCE + 1144 302 6 0.423800 2.308353e+01 1.066059e+01 1.073596e+01 # Hw SPCE + 1145 302 7 -0.847600 2.250729e+01 1.147419e+01 1.081349e+01 # Ow SPCE + 1146 302 6 0.423800 2.308351e+01 1.227775e+01 1.096268e+01 # Hw SPCE + 1147 303 6 0.423800 1.741246e+01 5.157602e+00 7.982083e+00 # Hw SPCE + 1148 303 7 -0.847600 1.667875e+01 5.747460e+00 7.644820e+00 # Ow SPCE + 1149 303 6 0.423800 1.579363e+01 5.349176e+00 7.885505e+00 # Hw SPCE + 1150 304 6 0.423800 7.026398e+00 2.174898e+01 2.308350e+01 # Hw SPCE + 1151 304 7 -0.847600 7.024792e+00 2.274898e+01 2.308374e+01 # Ow SPCE + 1152 304 6 0.423800 7.967072e+00 2.308381e+01 2.308390e+01 # Hw SPCE + 1153 305 6 0.423800 2.126464e+01 8.931399e+00 5.094223e+00 # Hw SPCE + 1154 305 7 -0.847600 2.059457e+01 9.324607e+00 4.464625e+00 # Ow SPCE + 1155 305 6 0.423800 2.052342e+01 8.747907e+00 3.650773e+00 # Hw SPCE + 1156 306 6 0.423800 1.347055e+01 2.052045e+01 1.735572e+01 # Hw SPCE + 1157 306 7 -0.847600 1.256460e+01 2.053584e+01 1.693262e+01 # Ow SPCE + 1158 306 6 0.423800 1.186456e+01 2.044013e+01 1.764028e+01 # Hw SPCE + 1159 307 6 0.423800 1.257047e+01 1.503266e+00 1.742472e+01 # Hw SPCE + 1160 307 7 -0.847600 1.180625e+01 2.051709e+00 1.776409e+01 # Ow SPCE + 1161 307 6 0.423800 1.200015e+01 3.021447e+00 1.761573e+01 # Hw SPCE + 1162 308 6 0.423800 1.164771e+01 2.173312e+01 1.160151e+01 # Hw SPCE + 1163 308 7 -0.847600 1.125561e+01 2.107303e+01 1.096078e+01 # Ow SPCE + 1164 308 6 0.423800 1.156782e+01 2.015295e+01 1.119740e+01 # Hw SPCE + 1165 309 6 0.423800 4.616718e+00 6.234791e+00 1.788375e+01 # Hw SPCE + 1166 309 7 -0.847600 5.485040e+00 6.716082e+00 1.800365e+01 # Ow SPCE + 1167 309 6 0.423800 6.225956e+00 6.050170e+00 1.809086e+01 # Hw SPCE + 1168 310 6 0.423800 1.693004e+01 2.902349e+00 1.500019e+00 # Hw SPCE + 1169 310 7 -0.847600 1.655169e+01 1.979208e+00 1.568294e+00 # Ow SPCE + 1170 310 6 0.423800 1.671522e+01 1.619047e+00 2.486739e+00 # Hw SPCE + 1171 311 6 0.423800 1.502680e+00 7.134186e+00 2.034302e+01 # Hw SPCE + 1172 311 7 -0.847600 2.455003e+00 7.218975e+00 2.063609e+01 # Ow SPCE + 1173 311 6 0.423800 3.042272e+00 7.326779e+00 1.983391e+01 # Hw SPCE + 1174 312 6 0.423800 2.308332e+01 1.376702e+01 1.626153e+01 # Hw SPCE + 1175 312 7 -0.847600 2.271820e+01 1.379278e+01 1.719213e+01 # Ow SPCE + 1176 312 6 0.423800 2.308323e+01 1.459092e+01 1.767143e+01 # Hw SPCE + 1177 313 6 0.423800 1.258767e+01 1.702678e+01 5.642187e+00 # Hw SPCE + 1178 313 7 -0.847600 1.242400e+01 1.674673e+01 6.588116e+00 # Ow SPCE + 1179 313 6 0.423800 1.143938e+01 1.668966e+01 6.753221e+00 # Hw SPCE + 1180 314 6 0.423800 1.685254e+01 9.250815e+00 1.502463e+00 # Hw SPCE + 1181 314 7 -0.847600 1.585276e+01 9.271503e+00 1.500744e+00 # Ow SPCE + 1182 314 6 0.423800 1.553902e+01 1.022101e+01 1.500004e+00 # Hw SPCE + 1183 315 6 0.423800 9.894575e+00 2.308381e+01 2.186203e+00 # Hw SPCE + 1184 315 7 -0.847600 9.134681e+00 2.280773e+01 1.597693e+00 # Ow SPCE + 1185 315 6 0.423800 8.270288e+00 2.308382e+01 2.017931e+00 # Hw SPCE + 1186 316 6 0.423800 2.053205e+01 9.868672e+00 9.713490e+00 # Hw SPCE + 1187 316 7 -0.847600 1.975337e+01 1.048588e+01 9.600751e+00 # Ow SPCE + 1188 316 6 0.423800 1.987706e+01 1.128854e+01 1.018422e+01 # Hw SPCE + 1189 317 6 0.423800 1.375354e+01 2.308248e+01 1.506768e+01 # Hw SPCE + 1190 317 7 -0.847600 1.391022e+01 2.209529e+01 1.509778e+01 # Ow SPCE + 1191 317 6 0.423800 1.485458e+01 2.191593e+01 1.537349e+01 # Hw SPCE + 1192 318 6 0.423800 3.909035e+00 1.806462e+01 1.166438e+01 # Hw SPCE + 1193 318 7 -0.847600 4.134394e+00 1.717324e+01 1.205764e+01 # Ow SPCE + 1194 318 6 0.423800 5.126875e+00 1.705085e+01 1.205905e+01 # Hw SPCE + 1195 319 6 0.423800 1.988253e+01 3.012011e+00 1.500261e+00 # Hw SPCE + 1196 319 7 -0.847600 1.953855e+01 2.270784e+00 2.076687e+00 # Ow SPCE + 1197 319 6 0.423800 1.925567e+01 1.504137e+00 1.500292e+00 # Hw SPCE + 1198 320 6 0.423800 1.581360e+01 1.365190e+01 2.308190e+01 # Hw SPCE + 1199 320 7 -0.847600 1.623863e+01 1.324451e+01 2.227358e+01 # Ow SPCE + 1200 320 6 0.423800 1.652911e+01 1.396920e+01 2.164873e+01 # Hw SPCE + 1201 321 6 0.423800 8.690388e+00 7.581889e+00 2.097051e+01 # Hw SPCE + 1202 321 7 -0.847600 9.059594e+00 8.511197e+00 2.097915e+01 # Ow SPCE + 1203 321 6 0.423800 1.005722e+01 8.474056e+00 2.092116e+01 # Hw SPCE + 1204 322 6 0.423800 6.163520e+00 2.193491e+01 2.027190e+01 # Hw SPCE + 1205 322 7 -0.847600 6.335993e+00 2.291957e+01 2.029842e+01 # Ow SPCE + 1206 322 6 0.423800 7.319314e+00 2.308373e+01 2.037673e+01 # Hw SPCE + 1207 323 6 0.423800 5.311533e+00 1.690080e+01 1.500317e+00 # Hw SPCE + 1208 323 7 -0.847600 4.500624e+00 1.747986e+01 1.584668e+00 # Ow SPCE + 1209 323 6 0.423800 4.154579e+00 1.743436e+01 2.521782e+00 # Hw SPCE + 1210 324 6 0.423800 7.142727e+00 5.040815e+00 8.844935e+00 # Hw SPCE + 1211 324 7 -0.847600 6.416804e+00 5.643248e+00 9.176761e+00 # Ow SPCE + 1212 324 6 0.423800 6.384306e+00 5.607207e+00 1.017558e+01 # Hw SPCE + 1213 325 6 0.423800 1.723035e+01 2.212666e+01 2.308442e+01 # Hw SPCE + 1214 325 7 -0.847600 1.623186e+01 2.218106e+01 2.307659e+01 # Ow SPCE + 1215 325 6 0.423800 1.594967e+01 2.308053e+01 2.274293e+01 # Hw SPCE + 1216 326 6 0.423800 3.422733e+00 2.306641e+01 9.278001e+00 # Hw SPCE + 1217 326 7 -0.847600 2.871191e+00 2.308513e+01 8.444064e+00 # Ow SPCE + 1218 326 6 0.423800 3.473203e+00 2.306619e+01 7.645801e+00 # Hw SPCE + 1219 327 6 0.423800 1.193642e+01 8.649914e+00 1.205936e+01 # Hw SPCE + 1220 327 7 -0.847600 1.282243e+01 8.678144e+00 1.159656e+01 # Ow SPCE + 1221 327 6 0.423800 1.279457e+01 9.358833e+00 1.086452e+01 # Hw SPCE + 1222 328 6 0.423800 1.417797e+01 1.655103e+01 1.398169e+01 # Hw SPCE + 1223 328 7 -0.847600 1.362786e+01 1.737170e+01 1.382720e+01 # Ow SPCE + 1224 328 6 0.423800 1.281185e+01 1.713185e+01 1.330127e+01 # Hw SPCE + 1225 329 6 0.423800 1.605706e+01 2.308316e+01 2.065054e+00 # Hw SPCE + 1226 329 7 -0.847600 1.524331e+01 2.291210e+01 1.509580e+00 # Ow SPCE + 1227 329 6 0.423800 1.442410e+01 2.308310e+01 2.056983e+00 # Hw SPCE + 1228 330 6 0.423800 4.108619e+00 1.437674e+01 1.322354e+01 # Hw SPCE + 1229 330 7 -0.847600 5.092658e+00 1.450970e+01 1.310526e+01 # Ow SPCE + 1230 330 6 0.423800 5.358371e+00 1.422946e+01 1.218285e+01 # Hw SPCE + 1231 331 6 0.423800 1.500522e+00 2.084636e+01 8.741015e+00 # Hw SPCE + 1232 331 7 -0.847600 1.512365e+00 2.094140e+01 7.745611e+00 # Ow SPCE + 1233 331 6 0.423800 1.502895e+00 2.003464e+01 7.324076e+00 # Hw SPCE + 1234 332 6 0.423800 1.596522e+01 5.176926e+00 1.364036e+01 # Hw SPCE + 1235 332 7 -0.847600 1.635085e+01 5.182491e+00 1.271772e+01 # Ow SPCE + 1236 332 6 0.423800 1.716337e+01 5.765131e+00 1.269957e+01 # Hw SPCE + 1237 333 6 0.423800 8.728033e+00 2.642031e+00 1.779550e+01 # Hw SPCE + 1238 333 7 -0.847600 8.063003e+00 3.368956e+00 1.762428e+01 # Ow SPCE + 1239 333 6 0.423800 7.215360e+00 3.167633e+00 1.811517e+01 # Hw SPCE + 1240 334 6 0.423800 1.057362e+01 1.838773e+01 1.634401e+01 # Hw SPCE + 1241 334 7 -0.847600 1.007450e+01 1.757951e+01 1.665651e+01 # Ow SPCE + 1242 334 6 0.423800 9.450684e+00 1.783759e+01 1.739424e+01 # Hw SPCE + 1243 335 6 0.423800 7.309077e+00 1.500174e+00 7.659584e+00 # Hw SPCE + 1244 335 7 -0.847600 7.903122e+00 2.077462e+00 8.219807e+00 # Ow SPCE + 1245 335 6 0.423800 8.487767e+00 1.500110e+00 8.789768e+00 # Hw SPCE + 1246 336 6 0.423800 3.761289e+00 1.501549e+00 1.327616e+01 # Hw SPCE + 1247 336 7 -0.847600 2.954931e+00 2.009795e+00 1.297372e+01 # Ow SPCE + 1248 336 6 0.423800 3.218405e+00 2.946563e+00 1.274339e+01 # Hw SPCE + 1249 337 6 0.423800 1.623581e+01 1.288082e+01 1.500614e+00 # Hw SPCE + 1250 337 7 -0.847600 1.680144e+01 1.370548e+01 1.500995e+00 # Ow SPCE + 1251 337 6 0.423800 1.776747e+01 1.344706e+01 1.501422e+00 # Hw SPCE + 1252 338 6 0.423800 8.435172e+00 5.178911e+00 1.965985e+01 # Hw SPCE + 1253 338 7 -0.847600 7.718879e+00 4.816811e+00 2.025634e+01 # Ow SPCE + 1254 338 6 0.423800 8.073765e+00 4.032497e+00 2.076517e+01 # Hw SPCE + 1255 339 6 0.423800 9.131641e+00 1.500122e+00 2.308261e+01 # Hw SPCE + 1256 339 7 -0.847600 9.168377e+00 2.499447e+00 2.308360e+01 # Ow SPCE + 1257 339 6 0.423800 1.012280e+01 2.797899e+00 2.308378e+01 # Hw SPCE + 1258 340 6 0.423800 1.692591e+01 1.842984e+01 1.707916e+01 # Hw SPCE + 1259 340 7 -0.847600 1.615221e+01 1.891039e+01 1.749204e+01 # Ow SPCE + 1260 340 6 0.423800 1.627990e+01 1.895847e+01 1.848268e+01 # Hw SPCE + +Bonds + + 1 1 2 1 # CT-CT + 2 2 3 2 # CT-HC + 3 2 4 1 # CT-HC + 4 2 5 2 # CT-HC + 5 2 6 1 # CT-HC + 6 3 7 2 # CT-OH + 7 2 8 1 # CT-HC + 8 4 9 7 # HO-OH + 9 1 11 10 # CT-CT + 10 2 12 11 # CT-HC + 11 2 13 10 # CT-HC + 12 2 14 11 # CT-HC + 13 2 15 10 # CT-HC + 14 3 16 11 # CT-OH + 15 2 17 10 # CT-HC + 16 4 18 16 # HO-OH + 17 1 20 19 # CT-CT + 18 2 21 20 # CT-HC + 19 2 22 19 # CT-HC + 20 2 23 20 # CT-HC + 21 2 24 19 # CT-HC + 22 3 25 20 # CT-OH + 23 2 26 19 # CT-HC + 24 4 27 25 # HO-OH + 25 1 29 28 # CT-CT + 26 2 30 29 # CT-HC + 27 2 31 28 # CT-HC + 28 2 32 29 # CT-HC + 29 2 33 28 # CT-HC + 30 3 34 29 # CT-OH + 31 2 35 28 # CT-HC + 32 4 36 34 # HO-OH + 33 1 38 37 # CT-CT + 34 2 39 38 # CT-HC + 35 2 40 37 # CT-HC + 36 2 41 38 # CT-HC + 37 2 42 37 # CT-HC + 38 3 43 38 # CT-OH + 39 2 44 37 # CT-HC + 40 4 45 43 # HO-OH + 41 1 47 46 # CT-CT + 42 2 48 47 # CT-HC + 43 2 49 46 # CT-HC + 44 2 50 47 # CT-HC + 45 2 51 46 # CT-HC + 46 3 52 47 # CT-OH + 47 2 53 46 # CT-HC + 48 4 54 52 # HO-OH + 49 1 56 55 # CT-CT + 50 2 57 56 # CT-HC + 51 2 58 55 # CT-HC + 52 2 59 56 # CT-HC + 53 2 60 55 # CT-HC + 54 3 61 56 # CT-OH + 55 2 62 55 # CT-HC + 56 4 63 61 # HO-OH + 57 1 65 64 # CT-CT + 58 2 66 65 # CT-HC + 59 2 67 64 # CT-HC + 60 2 68 65 # CT-HC + 61 2 69 64 # CT-HC + 62 3 70 65 # CT-OH + 63 2 71 64 # CT-HC + 64 4 72 70 # HO-OH + 65 1 74 73 # CT-CT + 66 2 75 74 # CT-HC + 67 2 76 73 # CT-HC + 68 2 77 74 # CT-HC + 69 2 78 73 # CT-HC + 70 3 79 74 # CT-OH + 71 2 80 73 # CT-HC + 72 4 81 79 # HO-OH + 73 1 83 82 # CT-CT + 74 2 84 83 # CT-HC + 75 2 85 82 # CT-HC + 76 2 86 83 # CT-HC + 77 2 87 82 # CT-HC + 78 3 88 83 # CT-OH + 79 2 89 82 # CT-HC + 80 4 90 88 # HO-OH + 81 1 92 91 # CT-CT + 82 2 93 92 # CT-HC + 83 2 94 91 # CT-HC + 84 2 95 92 # CT-HC + 85 2 96 91 # CT-HC + 86 3 97 92 # CT-OH + 87 2 98 91 # CT-HC + 88 4 99 97 # HO-OH + 89 1 101 100 # CT-CT + 90 2 102 101 # CT-HC + 91 2 103 100 # CT-HC + 92 2 104 101 # CT-HC + 93 2 105 100 # CT-HC + 94 3 106 101 # CT-OH + 95 2 107 100 # CT-HC + 96 4 108 106 # HO-OH + 97 1 110 109 # CT-CT + 98 2 111 110 # CT-HC + 99 2 112 109 # CT-HC + 100 2 113 110 # CT-HC + 101 2 114 109 # CT-HC + 102 3 115 110 # CT-OH + 103 2 116 109 # CT-HC + 104 4 117 115 # HO-OH + 105 1 119 118 # CT-CT + 106 2 120 119 # CT-HC + 107 2 121 118 # CT-HC + 108 2 122 119 # CT-HC + 109 2 123 118 # CT-HC + 110 3 124 119 # CT-OH + 111 2 125 118 # CT-HC + 112 4 126 124 # HO-OH + 113 1 128 127 # CT-CT + 114 2 129 128 # CT-HC + 115 2 130 127 # CT-HC + 116 2 131 128 # CT-HC + 117 2 132 127 # CT-HC + 118 3 133 128 # CT-OH + 119 2 134 127 # CT-HC + 120 4 135 133 # HO-OH + 121 1 137 136 # CT-CT + 122 2 138 137 # CT-HC + 123 2 139 136 # CT-HC + 124 2 140 137 # CT-HC + 125 2 141 136 # CT-HC + 126 3 142 137 # CT-OH + 127 2 143 136 # CT-HC + 128 4 144 142 # HO-OH + 129 1 146 145 # CT-CT + 130 2 147 146 # CT-HC + 131 2 148 145 # CT-HC + 132 2 149 146 # CT-HC + 133 2 150 145 # CT-HC + 134 3 151 146 # CT-OH + 135 2 152 145 # CT-HC + 136 4 153 151 # HO-OH + 137 1 155 154 # CT-CT + 138 2 156 155 # CT-HC + 139 2 157 154 # CT-HC + 140 2 158 155 # CT-HC + 141 2 159 154 # CT-HC + 142 3 160 155 # CT-OH + 143 2 161 154 # CT-HC + 144 4 162 160 # HO-OH + 145 1 164 163 # CT-CT + 146 2 165 164 # CT-HC + 147 2 166 163 # CT-HC + 148 2 167 164 # CT-HC + 149 2 168 163 # CT-HC + 150 3 169 164 # CT-OH + 151 2 170 163 # CT-HC + 152 4 171 169 # HO-OH + 153 1 173 172 # CT-CT + 154 2 174 173 # CT-HC + 155 2 175 172 # CT-HC + 156 2 176 173 # CT-HC + 157 2 177 172 # CT-HC + 158 3 178 173 # CT-OH + 159 2 179 172 # CT-HC + 160 4 180 178 # HO-OH + 161 1 182 181 # CT-CT + 162 2 183 182 # CT-HC + 163 2 184 181 # CT-HC + 164 2 185 182 # CT-HC + 165 2 186 181 # CT-HC + 166 3 187 182 # CT-OH + 167 2 188 181 # CT-HC + 168 4 189 187 # HO-OH + 169 1 191 190 # CT-CT + 170 2 192 191 # CT-HC + 171 2 193 190 # CT-HC + 172 2 194 191 # CT-HC + 173 2 195 190 # CT-HC + 174 3 196 191 # CT-OH + 175 2 197 190 # CT-HC + 176 4 198 196 # HO-OH + 177 1 200 199 # CT-CT + 178 2 201 200 # CT-HC + 179 2 202 199 # CT-HC + 180 2 203 200 # CT-HC + 181 2 204 199 # CT-HC + 182 3 205 200 # CT-OH + 183 2 206 199 # CT-HC + 184 4 207 205 # HO-OH + 185 1 209 208 # CT-CT + 186 2 210 209 # CT-HC + 187 2 211 208 # CT-HC + 188 2 212 209 # CT-HC + 189 2 213 208 # CT-HC + 190 3 214 209 # CT-OH + 191 2 215 208 # CT-HC + 192 4 216 214 # HO-OH + 193 1 218 217 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109 112 # HC-CT-CT-OH + 152 2 115 110 109 114 # HC-CT-CT-OH + 153 2 115 110 109 116 # HC-CT-CT-OH + 154 3 117 115 110 109 # CT-CT-OH-HO + 155 4 117 115 110 111 # HC-CT-OH-HO + 156 4 117 115 110 113 # HC-CT-OH-HO + 157 1 120 119 118 121 # HC-CT-CT-HC + 158 1 120 119 118 123 # HC-CT-CT-HC + 159 1 120 119 118 125 # HC-CT-CT-HC + 160 1 122 119 118 121 # HC-CT-CT-HC + 161 1 122 119 118 123 # HC-CT-CT-HC + 162 1 122 119 118 125 # HC-CT-CT-HC + 163 2 124 119 118 121 # HC-CT-CT-OH + 164 2 124 119 118 123 # HC-CT-CT-OH + 165 2 124 119 118 125 # HC-CT-CT-OH + 166 3 126 124 119 118 # CT-CT-OH-HO + 167 4 126 124 119 120 # HC-CT-OH-HO + 168 4 126 124 119 122 # HC-CT-OH-HO + 169 1 129 128 127 130 # HC-CT-CT-HC + 170 1 129 128 127 132 # HC-CT-CT-HC + 171 1 129 128 127 134 # HC-CT-CT-HC + 172 1 131 128 127 130 # HC-CT-CT-HC + 173 1 131 128 127 132 # HC-CT-CT-HC + 174 1 131 128 127 134 # HC-CT-CT-HC + 175 2 133 128 127 130 # HC-CT-CT-OH + 176 2 133 128 127 132 # HC-CT-CT-OH + 177 2 133 128 127 134 # HC-CT-CT-OH + 178 3 135 133 128 127 # CT-CT-OH-HO + 179 4 135 133 128 129 # HC-CT-OH-HO + 180 4 135 133 128 131 # HC-CT-OH-HO + 181 1 138 137 136 139 # HC-CT-CT-HC + 182 1 138 137 136 141 # HC-CT-CT-HC + 183 1 138 137 136 143 # HC-CT-CT-HC + 184 1 140 137 136 139 # HC-CT-CT-HC + 185 1 140 137 136 141 # HC-CT-CT-HC + 186 1 140 137 136 143 # HC-CT-CT-HC + 187 2 142 137 136 139 # HC-CT-CT-OH + 188 2 142 137 136 141 # HC-CT-CT-OH + 189 2 142 137 136 143 # HC-CT-CT-OH + 190 3 144 142 137 136 # CT-CT-OH-HO + 191 4 144 142 137 138 # HC-CT-OH-HO + 192 4 144 142 137 140 # HC-CT-OH-HO + 193 1 147 146 145 148 # HC-CT-CT-HC + 194 1 147 146 145 150 # HC-CT-CT-HC + 195 1 147 146 145 152 # HC-CT-CT-HC + 196 1 149 146 145 148 # HC-CT-CT-HC + 197 1 149 146 145 150 # HC-CT-CT-HC + 198 1 149 146 145 152 # HC-CT-CT-HC + 199 2 151 146 145 148 # HC-CT-CT-OH + 200 2 151 146 145 150 # HC-CT-CT-OH + 201 2 151 146 145 152 # HC-CT-CT-OH + 202 3 153 151 146 145 # CT-CT-OH-HO + 203 4 153 151 146 147 # HC-CT-OH-HO + 204 4 153 151 146 149 # HC-CT-OH-HO + 205 1 156 155 154 157 # HC-CT-CT-HC + 206 1 156 155 154 159 # HC-CT-CT-HC + 207 1 156 155 154 161 # HC-CT-CT-HC + 208 1 158 155 154 157 # HC-CT-CT-HC + 209 1 158 155 154 159 # HC-CT-CT-HC + 210 1 158 155 154 161 # HC-CT-CT-HC + 211 2 160 155 154 157 # HC-CT-CT-OH + 212 2 160 155 154 159 # HC-CT-CT-OH + 213 2 160 155 154 161 # HC-CT-CT-OH + 214 3 162 160 155 154 # CT-CT-OH-HO + 215 4 162 160 155 156 # HC-CT-OH-HO + 216 4 162 160 155 158 # HC-CT-OH-HO + 217 1 165 164 163 166 # HC-CT-CT-HC + 218 1 165 164 163 168 # HC-CT-CT-HC + 219 1 165 164 163 170 # HC-CT-CT-HC + 220 1 167 164 163 166 # HC-CT-CT-HC + 221 1 167 164 163 168 # HC-CT-CT-HC + 222 1 167 164 163 170 # HC-CT-CT-HC + 223 2 169 164 163 166 # HC-CT-CT-OH + 224 2 169 164 163 168 # HC-CT-CT-OH + 225 2 169 164 163 170 # HC-CT-CT-OH + 226 3 171 169 164 163 # CT-CT-OH-HO + 227 4 171 169 164 165 # HC-CT-OH-HO + 228 4 171 169 164 167 # HC-CT-OH-HO + 229 1 174 173 172 175 # HC-CT-CT-HC + 230 1 174 173 172 177 # HC-CT-CT-HC + 231 1 174 173 172 179 # HC-CT-CT-HC + 232 1 176 173 172 175 # HC-CT-CT-HC + 233 1 176 173 172 177 # HC-CT-CT-HC + 234 1 176 173 172 179 # HC-CT-CT-HC + 235 2 178 173 172 175 # HC-CT-CT-OH + 236 2 178 173 172 177 # HC-CT-CT-OH + 237 2 178 173 172 179 # HC-CT-CT-OH + 238 3 180 178 173 172 # CT-CT-OH-HO + 239 4 180 178 173 174 # HC-CT-OH-HO + 240 4 180 178 173 176 # HC-CT-OH-HO + 241 1 183 182 181 184 # HC-CT-CT-HC + 242 1 183 182 181 186 # HC-CT-CT-HC + 243 1 183 182 181 188 # HC-CT-CT-HC + 244 1 185 182 181 184 # HC-CT-CT-HC + 245 1 185 182 181 186 # HC-CT-CT-HC + 246 1 185 182 181 188 # HC-CT-CT-HC + 247 2 187 182 181 184 # HC-CT-CT-OH + 248 2 187 182 181 186 # HC-CT-CT-OH + 249 2 187 182 181 188 # HC-CT-CT-OH + 250 3 189 187 182 181 # CT-CT-OH-HO + 251 4 189 187 182 183 # HC-CT-OH-HO + 252 4 189 187 182 185 # HC-CT-OH-HO + 253 1 192 191 190 193 # HC-CT-CT-HC + 254 1 192 191 190 195 # HC-CT-CT-HC + 255 1 192 191 190 197 # HC-CT-CT-HC + 256 1 194 191 190 193 # HC-CT-CT-HC + 257 1 194 191 190 195 # HC-CT-CT-HC + 258 1 194 191 190 197 # HC-CT-CT-HC + 259 2 196 191 190 193 # HC-CT-CT-OH + 260 2 196 191 190 195 # HC-CT-CT-OH + 261 2 196 191 190 197 # HC-CT-CT-OH + 262 3 198 196 191 190 # CT-CT-OH-HO + 263 4 198 196 191 192 # HC-CT-OH-HO + 264 4 198 196 191 194 # HC-CT-OH-HO + 265 1 201 200 199 202 # HC-CT-CT-HC + 266 1 201 200 199 204 # HC-CT-CT-HC + 267 1 201 200 199 206 # HC-CT-CT-HC + 268 1 203 200 199 202 # HC-CT-CT-HC + 269 1 203 200 199 204 # HC-CT-CT-HC + 270 1 203 200 199 206 # HC-CT-CT-HC + 271 2 205 200 199 202 # HC-CT-CT-OH + 272 2 205 200 199 204 # HC-CT-CT-OH + 273 2 205 200 199 206 # HC-CT-CT-OH + 274 3 207 205 200 199 # CT-CT-OH-HO + 275 4 207 205 200 201 # HC-CT-OH-HO + 276 4 207 205 200 203 # HC-CT-OH-HO + 277 1 210 209 208 211 # HC-CT-CT-HC + 278 1 210 209 208 213 # HC-CT-CT-HC + 279 1 210 209 208 215 # HC-CT-CT-HC + 280 1 212 209 208 211 # HC-CT-CT-HC + 281 1 212 209 208 213 # HC-CT-CT-HC + 282 1 212 209 208 215 # HC-CT-CT-HC + 283 2 214 209 208 211 # HC-CT-CT-OH + 284 2 214 209 208 213 # HC-CT-CT-OH + 285 2 214 209 208 215 # HC-CT-CT-OH + 286 3 216 214 209 208 # CT-CT-OH-HO + 287 4 216 214 209 210 # HC-CT-OH-HO + 288 4 216 214 209 212 # HC-CT-OH-HO + 289 1 219 218 217 220 # HC-CT-CT-HC + 290 1 219 218 217 222 # HC-CT-CT-HC + 291 1 219 218 217 224 # HC-CT-CT-HC + 292 1 221 218 217 220 # HC-CT-CT-HC + 293 1 221 218 217 222 # HC-CT-CT-HC + 294 1 221 218 217 224 # HC-CT-CT-HC + 295 2 223 218 217 220 # HC-CT-CT-OH + 296 2 223 218 217 222 # HC-CT-CT-OH + 297 2 223 218 217 224 # HC-CT-CT-OH + 298 3 225 223 218 217 # CT-CT-OH-HO + 299 4 225 223 218 219 # HC-CT-OH-HO + 300 4 225 223 218 221 # HC-CT-OH-HO + 301 1 228 227 226 229 # HC-CT-CT-HC + 302 1 228 227 226 231 # HC-CT-CT-HC + 303 1 228 227 226 233 # HC-CT-CT-HC + 304 1 230 227 226 229 # HC-CT-CT-HC + 305 1 230 227 226 231 # HC-CT-CT-HC + 306 1 230 227 226 233 # HC-CT-CT-HC + 307 2 232 227 226 229 # HC-CT-CT-OH + 308 2 232 227 226 231 # HC-CT-CT-OH + 309 2 232 227 226 233 # HC-CT-CT-OH + 310 3 234 232 227 226 # CT-CT-OH-HO + 311 4 234 232 227 228 # HC-CT-OH-HO + 312 4 234 232 227 230 # HC-CT-OH-HO + 313 1 237 236 235 238 # HC-CT-CT-HC + 314 1 237 236 235 240 # HC-CT-CT-HC + 315 1 237 236 235 242 # HC-CT-CT-HC + 316 1 239 236 235 238 # HC-CT-CT-HC + 317 1 239 236 235 240 # HC-CT-CT-HC + 318 1 239 236 235 242 # HC-CT-CT-HC + 319 2 241 236 235 238 # HC-CT-CT-OH + 320 2 241 236 235 240 # HC-CT-CT-OH + 321 2 241 236 235 242 # HC-CT-CT-OH + 322 3 243 241 236 235 # CT-CT-OH-HO + 323 4 243 241 236 237 # HC-CT-OH-HO + 324 4 243 241 236 239 # HC-CT-OH-HO + 325 1 246 245 244 247 # HC-CT-CT-HC + 326 1 246 245 244 249 # HC-CT-CT-HC + 327 1 246 245 244 251 # HC-CT-CT-HC + 328 1 248 245 244 247 # HC-CT-CT-HC + 329 1 248 245 244 249 # HC-CT-CT-HC + 330 1 248 245 244 251 # HC-CT-CT-HC + 331 2 250 245 244 247 # HC-CT-CT-OH + 332 2 250 245 244 249 # HC-CT-CT-OH + 333 2 250 245 244 251 # HC-CT-CT-OH + 334 3 252 250 245 244 # CT-CT-OH-HO + 335 4 252 250 245 246 # HC-CT-OH-HO + 336 4 252 250 245 248 # HC-CT-OH-HO + 337 1 255 254 253 256 # HC-CT-CT-HC + 338 1 255 254 253 258 # HC-CT-CT-HC + 339 1 255 254 253 260 # HC-CT-CT-HC + 340 1 257 254 253 256 # HC-CT-CT-HC + 341 1 257 254 253 258 # HC-CT-CT-HC + 342 1 257 254 253 260 # HC-CT-CT-HC + 343 2 259 254 253 256 # HC-CT-CT-OH + 344 2 259 254 253 258 # HC-CT-CT-OH + 345 2 259 254 253 260 # HC-CT-CT-OH + 346 3 261 259 254 253 # CT-CT-OH-HO + 347 4 261 259 254 255 # HC-CT-OH-HO + 348 4 261 259 254 257 # HC-CT-OH-HO + 349 1 264 263 262 265 # HC-CT-CT-HC + 350 1 264 263 262 267 # HC-CT-CT-HC + 351 1 264 263 262 269 # HC-CT-CT-HC + 352 1 266 263 262 265 # HC-CT-CT-HC + 353 1 266 263 262 267 # HC-CT-CT-HC + 354 1 266 263 262 269 # HC-CT-CT-HC + 355 2 268 263 262 265 # HC-CT-CT-OH + 356 2 268 263 262 267 # HC-CT-CT-OH + 357 2 268 263 262 269 # HC-CT-CT-OH + 358 3 270 268 263 262 # CT-CT-OH-HO + 359 4 270 268 263 264 # HC-CT-OH-HO + 360 4 270 268 263 266 # HC-CT-OH-HO + 361 1 273 272 271 274 # HC-CT-CT-HC + 362 1 273 272 271 276 # HC-CT-CT-HC + 363 1 273 272 271 278 # HC-CT-CT-HC + 364 1 275 272 271 274 # HC-CT-CT-HC + 365 1 275 272 271 276 # HC-CT-CT-HC + 366 1 275 272 271 278 # HC-CT-CT-HC + 367 2 277 272 271 274 # HC-CT-CT-OH + 368 2 277 272 271 276 # HC-CT-CT-OH + 369 2 277 272 271 278 # HC-CT-CT-OH + 370 3 279 277 272 271 # CT-CT-OH-HO + 371 4 279 277 272 273 # HC-CT-OH-HO + 372 4 279 277 272 275 # HC-CT-OH-HO + 373 1 282 281 280 283 # HC-CT-CT-HC + 374 1 282 281 280 285 # HC-CT-CT-HC + 375 1 282 281 280 287 # HC-CT-CT-HC + 376 1 284 281 280 283 # HC-CT-CT-HC + 377 1 284 281 280 285 # HC-CT-CT-HC + 378 1 284 281 280 287 # HC-CT-CT-HC + 379 2 286 281 280 283 # HC-CT-CT-OH + 380 2 286 281 280 285 # HC-CT-CT-OH + 381 2 286 281 280 287 # HC-CT-CT-OH + 382 3 288 286 281 280 # CT-CT-OH-HO + 383 4 288 286 281 282 # HC-CT-OH-HO + 384 4 288 286 281 284 # HC-CT-OH-HO + 385 1 291 290 289 292 # HC-CT-CT-HC + 386 1 291 290 289 294 # HC-CT-CT-HC + 387 1 291 290 289 296 # HC-CT-CT-HC + 388 1 293 290 289 292 # HC-CT-CT-HC + 389 1 293 290 289 294 # HC-CT-CT-HC + 390 1 293 290 289 296 # HC-CT-CT-HC + 391 2 295 290 289 292 # HC-CT-CT-OH + 392 2 295 290 289 294 # HC-CT-CT-OH + 393 2 295 290 289 296 # HC-CT-CT-OH + 394 3 297 295 290 289 # CT-CT-OH-HO + 395 4 297 295 290 291 # HC-CT-OH-HO + 396 4 297 295 290 293 # HC-CT-OH-HO + 397 1 300 299 298 301 # HC-CT-CT-HC + 398 1 300 299 298 303 # HC-CT-CT-HC + 399 1 300 299 298 305 # HC-CT-CT-HC + 400 1 302 299 298 301 # HC-CT-CT-HC + 401 1 302 299 298 303 # HC-CT-CT-HC + 402 1 302 299 298 305 # HC-CT-CT-HC + 403 2 304 299 298 301 # HC-CT-CT-OH + 404 2 304 299 298 303 # HC-CT-CT-OH + 405 2 304 299 298 305 # HC-CT-CT-OH + 406 3 306 304 299 298 # CT-CT-OH-HO + 407 4 306 304 299 300 # HC-CT-OH-HO + 408 4 306 304 299 302 # HC-CT-OH-HO + 409 1 309 308 307 310 # HC-CT-CT-HC + 410 1 309 308 307 312 # HC-CT-CT-HC + 411 1 309 308 307 314 # HC-CT-CT-HC + 412 1 311 308 307 310 # HC-CT-CT-HC + 413 1 311 308 307 312 # HC-CT-CT-HC + 414 1 311 308 307 314 # HC-CT-CT-HC + 415 2 313 308 307 310 # HC-CT-CT-OH + 416 2 313 308 307 312 # HC-CT-CT-OH + 417 2 313 308 307 314 # HC-CT-CT-OH + 418 3 315 313 308 307 # CT-CT-OH-HO + 419 4 315 313 308 309 # HC-CT-OH-HO + 420 4 315 313 308 311 # HC-CT-OH-HO + 421 1 318 317 316 319 # HC-CT-CT-HC + 422 1 318 317 316 321 # HC-CT-CT-HC + 423 1 318 317 316 323 # HC-CT-CT-HC + 424 1 320 317 316 319 # HC-CT-CT-HC + 425 1 320 317 316 321 # HC-CT-CT-HC + 426 1 320 317 316 323 # HC-CT-CT-HC + 427 2 322 317 316 319 # HC-CT-CT-OH + 428 2 322 317 316 321 # HC-CT-CT-OH + 429 2 322 317 316 323 # HC-CT-CT-OH + 430 3 324 322 317 316 # CT-CT-OH-HO + 431 4 324 322 317 318 # HC-CT-OH-HO + 432 4 324 322 317 320 # HC-CT-OH-HO + 433 1 327 326 325 328 # HC-CT-CT-HC + 434 1 327 326 325 330 # HC-CT-CT-HC + 435 1 327 326 325 332 # HC-CT-CT-HC + 436 1 329 326 325 328 # HC-CT-CT-HC + 437 1 329 326 325 330 # HC-CT-CT-HC + 438 1 329 326 325 332 # HC-CT-CT-HC + 439 2 331 326 325 328 # HC-CT-CT-OH + 440 2 331 326 325 330 # HC-CT-CT-OH + 441 2 331 326 325 332 # HC-CT-CT-OH + 442 3 333 331 326 325 # CT-CT-OH-HO + 443 4 333 331 326 327 # HC-CT-OH-HO + 444 4 333 331 326 329 # HC-CT-OH-HO + 445 1 336 335 334 337 # HC-CT-CT-HC + 446 1 336 335 334 339 # HC-CT-CT-HC + 447 1 336 335 334 341 # HC-CT-CT-HC + 448 1 338 335 334 337 # HC-CT-CT-HC + 449 1 338 335 334 339 # HC-CT-CT-HC + 450 1 338 335 334 341 # HC-CT-CT-HC + 451 2 340 335 334 337 # HC-CT-CT-OH + 452 2 340 335 334 339 # HC-CT-CT-OH + 453 2 340 335 334 341 # HC-CT-CT-OH + 454 3 342 340 335 334 # CT-CT-OH-HO + 455 4 342 340 335 336 # HC-CT-OH-HO + 456 4 342 340 335 338 # HC-CT-OH-HO + 457 1 345 344 343 346 # HC-CT-CT-HC + 458 1 345 344 343 348 # HC-CT-CT-HC + 459 1 345 344 343 350 # HC-CT-CT-HC + 460 1 347 344 343 346 # HC-CT-CT-HC + 461 1 347 344 343 348 # HC-CT-CT-HC + 462 1 347 344 343 350 # HC-CT-CT-HC + 463 2 349 344 343 346 # HC-CT-CT-OH + 464 2 349 344 343 348 # HC-CT-CT-OH + 465 2 349 344 343 350 # HC-CT-CT-OH + 466 3 351 349 344 343 # CT-CT-OH-HO + 467 4 351 349 344 345 # HC-CT-OH-HO + 468 4 351 349 344 347 # HC-CT-OH-HO + 469 1 354 353 352 355 # HC-CT-CT-HC + 470 1 354 353 352 357 # HC-CT-CT-HC + 471 1 354 353 352 359 # HC-CT-CT-HC + 472 1 356 353 352 355 # HC-CT-CT-HC + 473 1 356 353 352 357 # HC-CT-CT-HC + 474 1 356 353 352 359 # HC-CT-CT-HC + 475 2 358 353 352 355 # HC-CT-CT-OH + 476 2 358 353 352 357 # HC-CT-CT-OH + 477 2 358 353 352 359 # HC-CT-CT-OH + 478 3 360 358 353 352 # CT-CT-OH-HO + 479 4 360 358 353 354 # HC-CT-OH-HO + 480 4 360 358 353 356 # HC-CT-OH-HO diff --git a/examples/ethanol_pack.xyz b/examples/ethanol_pack.xyz new file mode 100644 index 0000000..75a654f --- /dev/null +++ b/examples/ethanol_pack.xyz @@ -0,0 +1,11 @@ +9 +ethanol oplsaa.ff +C 0.000000 0.000000 0.000000 +C 1.470000 0.000000 0.000000 +H 1.833849 1.027479 0.000000 +H -0.363849 -1.027479 -0.000000 +H 1.833849 -0.513740 -0.889823 +H -0.363849 0.513740 0.889823 +O 1.940668 -0.664562 1.151056 +H -0.363849 0.513740 -0.889823 +H 2.885668 -0.664562 1.151056 diff --git a/examples/field.top b/examples/field.top new file mode 100644 index 0000000..73af409 --- /dev/null +++ b/examples/field.top @@ -0,0 +1,391 @@ +! created by fftool; mix = g + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 3 yes 0.5 0.5 + +[ atomtypes ] +; name at.nr mass charge ptype sigma epsilon +NA 7 14.0070 0.1500 A 3.25000e-01 7.11280e-01 +CR 6 12.0110 -0.1100 A 3.55000e-01 2.92880e-01 +CW 6 12.0110 -0.1300 A 3.55000e-01 2.92880e-01 +C1 6 12.0110 -0.1700 A 3.50000e-01 2.76140e-01 +HCR 1 1.0080 0.2100 A 2.42000e-01 1.25520e-01 +C1A 6 12.0110 -0.1700 A 3.50000e-01 2.76140e-01 +HCW 1 1.0080 0.2100 A 2.42000e-01 1.25520e-01 +H1 1 1.0080 0.1300 A 2.50000e-01 1.25520e-01 +C2 6 12.0110 0.0100 A 3.50000e-01 2.76140e-01 +CS 6 12.0110 -0.1200 A 3.50000e-01 2.76140e-01 +HC 1 1.0080 0.0600 A 2.50000e-01 1.25520e-01 +CT 6 12.0110 -0.1800 A 3.50000e-01 2.76140e-01 +CBT 6 12.0110 0.3500 A 3.50000e-01 2.76140e-01 +F1 9 18.9980 -0.1600 A 3.11800e-01 2.55400e-01 +SBT 16 32.0660 1.0200 A 3.55000e-01 1.04600e+00 +NBT 7 14.0000 -0.6600 A 3.25000e-01 7.11280e-01 +OBT 8 15.9990 -0.5300 A 3.15000e-01 8.37360e-01 + +[ moleculetype ] +; name nrexcl +c4c1im+ 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge + 1 NA 1 c4c N1 1 0.150000 + 2 CR 1 c4c C1 2 -0.110000 + 3 NA 1 c4c N2 3 0.150000 + 4 CW 1 c4c C2 4 -0.130000 + 5 CW 1 c4c C3 5 -0.130000 + 6 C1 1 c4c C4 6 -0.170000 + 7 HCR 1 c4c H1 7 0.210000 + 8 C1A 1 c4c C5 8 -0.170000 + 9 HCW 1 c4c H2 9 0.210000 + 10 HCW 1 c4c H3 10 0.210000 + 11 H1 1 c4c H4 11 0.130000 + 12 H1 1 c4c H5 12 0.130000 + 13 H1 1 c4c H6 13 0.130000 + 14 C2 1 c4c C6 14 0.010000 + 15 H1 1 c4c H7 15 0.130000 + 16 H1 1 c4c H8 16 0.130000 + 17 CS 1 c4c C7 17 -0.120000 + 18 HC 1 c4c H9 18 0.060000 + 19 HC 1 c4c H10 19 0.060000 + 20 CT 1 c4c C8 20 -0.180000 + 21 HC 1 c4c H11 21 0.060000 + 22 HC 1 c4c H12 22 0.060000 + 23 HC 1 c4c H13 23 0.060000 + 24 HC 1 c4c H14 24 0.060000 + 25 HC 1 c4c H15 25 0.060000 + +[ bonds ] +; ai aj func b0 kb + 2 1 1 0.13150 399200.0 + 3 2 1 0.13150 399200.0 + 4 3 1 0.13780 357400.0 + 5 4 1 0.13410 435200.0 + 6 1 1 0.14660 282000.0 + 8 3 1 0.14660 282000.0 + 14 8 1 0.15290 224200.0 + 17 14 1 0.15290 224200.0 + 20 17 1 0.15290 224200.0 + 5 1 1 0.13780 357400.0 + +[ constraints ] +; ai aj func b0 + 7 2 1 0.10800 + 9 4 1 0.10800 + 10 5 1 0.10800 + 11 6 1 0.10900 + 12 6 1 0.10900 + 13 6 1 0.10900 + 15 8 1 0.10900 + 16 8 1 0.10900 + 18 14 1 0.10900 + 19 14 1 0.10900 + 21 17 1 0.10900 + 22 17 1 0.10900 + 23 20 1 0.10900 + 24 20 1 0.10900 + 25 20 1 0.10900 + +[ pairs ] +; ai aj func + 1 8 1 + 1 9 1 + 2 9 1 + 2 10 1 + 2 11 1 + 2 12 1 + 2 13 1 + 2 14 1 + 2 15 1 + 2 16 1 + 3 6 1 + 3 10 1 + 3 17 1 + 3 18 1 + 3 19 1 + 4 6 1 + 4 7 1 + 4 14 1 + 4 15 1 + 4 16 1 + 5 7 1 + 5 8 1 + 5 11 1 + 5 12 1 + 5 13 1 + 6 7 1 + 6 10 1 + 7 8 1 + 8 9 1 + 8 20 1 + 8 21 1 + 8 22 1 + 9 10 1 + 14 23 1 + 14 24 1 + 14 25 1 + 15 17 1 + 15 18 1 + 15 19 1 + 16 17 1 + 16 18 1 + 16 19 1 + 18 20 1 + 18 21 1 + 18 22 1 + 19 20 1 + 19 21 1 + 19 22 1 + 21 23 1 + 21 24 1 + 21 25 1 + 22 23 1 + 22 24 1 + 22 25 1 + +[ angles ] +; ai aj ak func th0 cth + 2 1 6 1 126.400 585.800 + 2 1 5 1 108.000 585.800 + 6 1 5 1 125.600 585.800 + 1 2 3 1 109.800 585.800 + 1 2 7 1 125.100 292.900 + 3 2 7 1 125.100 292.900 + 2 3 4 1 108.000 585.800 + 2 3 8 1 126.400 585.800 + 4 3 8 1 125.600 585.800 + 3 4 5 1 107.100 585.800 + 3 4 9 1 122.000 292.900 + 5 4 9 1 130.900 292.900 + 4 5 10 1 130.900 292.900 + 4 5 1 1 107.100 585.800 + 10 5 1 1 122.000 292.900 + 1 6 11 1 110.700 313.800 + 1 6 12 1 110.700 313.800 + 1 6 13 1 110.700 313.800 + 11 6 12 1 107.800 276.100 + 11 6 13 1 107.800 276.100 + 12 6 13 1 107.800 276.100 + 3 8 14 1 112.700 488.300 + 3 8 15 1 110.700 313.800 + 3 8 16 1 110.700 313.800 + 14 8 15 1 110.700 313.800 + 14 8 16 1 110.700 313.800 + 15 8 16 1 107.800 276.100 + 8 14 17 1 112.700 488.300 + 8 14 18 1 110.700 313.800 + 8 14 19 1 110.700 313.800 + 17 14 18 1 110.700 313.800 + 17 14 19 1 110.700 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-10.42000 -3.19500 0.00000 + 13 12 9 6 5 0.00000 0.00000 1.32200 0.00000 + 13 12 9 10 5 0.00000 0.00000 1.45100 0.00000 + 13 12 9 11 5 0.00000 0.00000 1.45100 0.00000 + 14 12 9 6 5 0.00000 0.00000 1.32200 0.00000 + 14 12 9 10 5 0.00000 0.00000 1.45100 0.00000 + 14 12 9 11 5 0.00000 0.00000 1.45100 0.00000 + 15 12 9 6 5 0.00000 0.00000 1.32200 0.00000 + 15 12 9 10 5 0.00000 0.00000 1.45100 0.00000 + 15 12 9 11 5 0.00000 0.00000 1.45100 0.00000 + +[ system ] +simbox + +[ molecules ] +c4c1im+ 20 +tf2N- 20 diff --git a/examples/in.lmp b/examples/in.lmp new file mode 100644 index 0000000..af42077 --- /dev/null +++ b/examples/in.lmp @@ -0,0 +1,71 @@ +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls + +special_bonds lj/coul 0.0 0.0 0.5 + +# remove hybrid if not necessary +pair_style hybrid lj/cut/coul/long 12.0 12.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-5 + +read_data data.lmp +# read_restart restart1.lmp + +# remove pair style if not using hybrid +pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # C3H C3H +pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # CTO CTO +pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # H H +pair_coeff 4 4 lj/cut/coul/long 0.170000 3.120000 # OH OH +pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO +pair_coeff 6 6 lj/cut/coul/long 0.000000 0.000000 # Hw Hw +pair_coeff 7 7 lj/cut/coul/long 0.155425 3.165500 # Ow Ow + +# minimize 1.0e-4 1.0e-6 100 1000 +# reset_timestep 0 + +fix SHAKE all shake 0.0001 20 0 b 2 4 5 + +neighbor 2.0 bin +# neigh_modify delay 0 every 1 check yes + +timestep 1.0 + +variable TK equal 300.0 +variable PBAR equal 1.0 + +velocity all create ${TK} 12345 + +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 + +thermo 1000 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density + +dump TRAJ all custom 1000 dump.lammpstrj id mol type element q xu yu zu +dump_modify TRAJ element C C H O H H O + +# restart 10000 restart1.lmp restart2.lmp + +# uncomment the following to rescale to average volume at end of equilibration +#variable vinst equal vol +#fix VAVG all ave/time 10 1000 50000 v_vinst + +#run 50000 + +#variable lscale equal (f_VAVG/v_vinst)^(1.0/3.0) +#print "scaling coordinates by ${lscale}" +#change_box all x scale ${lscale} y scale ${lscale} z scale ${lscale} remap + +#unfix VAVG +#unfix TPSTAT +#fix TSTAT all nvt temp ${TK} ${TK} 100 + +run 10000 + +write_data data.eq.lmp diff --git a/examples/ntf2.zmat b/examples/ntf2.zmat new file mode 100644 index 0000000..4352210 --- /dev/null +++ b/examples/ntf2.zmat @@ -0,0 +1,19 @@ +tf2N- + + 1 CBT + 2 F1 1 1.332 + 3 F1 1 1.332 2 107.1 + 4 F1 1 1.332 2 107.1 3 120.0 + 5 SBT 1 1.818 2 111.8 3 -120.0 + 6 NBT 5 1.700 1 102.6 3 60.0 + 7 OBT 5 1.443 1 102.6 6 120.0 + 8 OBT 5 1.443 1 102.6 6 -120.0 + 9 SBT 6 1.700 5 120.0 1 90.0 +10 OBT 9 1.443 6 102.6 5 -30.0 +11 OBT 9 1.443 6 102.6 5 -150.0 +12 CBT 9 1.818 6 102.6 5 90.0 +13 F1 12 1.332 9 107.1 6 60.0 +14 F1 12 1.332 9 107.1 6 -60.0 +15 F1 12 1.332 9 107.1 6 180.0 + +il.ff diff --git a/examples/ntf2_pack.xyz b/examples/ntf2_pack.xyz new file mode 100644 index 0000000..47bfbc9 --- /dev/null +++ b/examples/ntf2_pack.xyz @@ -0,0 +1,17 @@ +15 +tf2N- il.ff +C 0.000000 0.000000 0.000000 +F 1.332000 0.000000 0.000000 +F -0.391662 -1.273116 0.000000 +F -0.391662 0.636558 1.102551 +S -0.675147 0.843994 -1.461840 +N -2.352790 0.672003 -1.247519 +O -0.167006 2.186338 -1.312994 +O -0.109963 0.086044 -2.551944 +S -3.226042 1.853717 -0.392545 +O -2.247081 2.353584 0.542345 +O -4.303151 1.089726 0.189179 +C -3.713536 3.013510 -1.704929 +F -4.451047 2.329444 -2.578060 +F -2.592272 3.472026 -2.258782 +F -4.412361 3.988641 -1.126149 diff --git a/examples/pack.inp b/examples/pack.inp new file mode 100644 index 0000000..2e4922e --- /dev/null +++ b/examples/pack.inp @@ -0,0 +1,14 @@ +# created by fftool +tolerance 2.5 +filetype xyz +output simbox.xyz + +structure ethanol_pack.xyz + number 40 + inside box 1.5000 1.5000 1.5000 23.0839 23.0839 23.0839 +end structure + +structure spce_pack.xyz + number 300 + inside box 1.5000 1.5000 1.5000 23.0839 23.0839 23.0839 +end structure diff --git a/examples/run.mdp b/examples/run.mdp new file mode 100644 index 0000000..66e34d7 --- /dev/null +++ b/examples/run.mdp @@ -0,0 +1,36 @@ +integrator = sd; md +dt = 0.001 +nsteps = 10000 + +nstlog = 1000 +nstxout-compressed = 1000 + +cutoff-scheme = Verlet +rlist = 1.2 +pbc = xyz + +coulombtype = PME +rcoulomb = 1.2 +ewald-rtol = 1.0e-5 +vdwtype = Cut-off +rvdw = 1.2 +DispCorr = EnerPres + +tcoupl = no; V-rescale +tc-grps = System +tau-t = 1.0; 0.1 +ref-t = 300.0 + +pcoupl = Berendsen; Parrinello-Rahman +pcoupltype = isotropic +tau-p = 0.5; 5.0 +ref-p = 1.0 +compressibility = 4.5e-5 +gen-vel = yes +gen-temp = 300 +gen-seed = -1 + +constraints = h-bonds +constraint-algorithm = LINCS +continuation = no + diff --git a/examples/simbox.xyz 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4.085903 12.323387 15.051427 + H 15.141783 8.810569 20.123517 + O 14.789352 8.922932 19.194449 + H 15.273327 9.672418 18.742743 + H 13.229091 13.258429 12.665628 + O 13.313613 14.033862 13.291376 + H 12.407867 14.418091 13.470241 + H 17.688465 17.044452 19.881870 + O 16.997883 16.647193 20.486254 + H 16.307055 17.337279 20.701981 + H 20.436011 9.571548 21.630892 + O 20.478149 8.690199 21.160309 + H 21.039530 8.055385 21.691215 + H 17.317688 3.396429 5.873183 + O 18.078709 3.926753 5.499549 + H 17.763511 4.848544 5.273826 + H 18.682066 2.785702 23.083677 + O 19.048627 2.035633 22.533194 + H 19.689455 1.500481 23.083604 + H 15.181748 20.687370 9.560816 + O 14.266422 20.290917 9.490079 + H 13.588323 21.024321 9.442120 + H 8.693977 19.569031 23.080112 + O 8.395355 19.498041 22.128385 + H 8.718691 18.634632 21.741116 + H 15.666640 17.500396 1.508976 + O 16.663483 17.421399 1.501083 + H 16.921271 16.455199 1.499495 + H 3.754771 23.083494 15.106767 + O 3.406473 22.597272 14.305345 + H 2.612802 23.083315 13.939491 + H 15.319228 19.256986 14.895420 + O 16.238900 19.154326 14.516389 + H 16.350359 18.227216 14.158555 + H 22.160719 21.793884 2.079631 + O 22.216579 22.610380 1.504988 + H 23.082281 23.080451 1.677018 + H 10.559460 1.500954 20.761238 + O 9.951204 1.509160 19.967539 + H 9.000126 1.500421 20.276364 + H 2.835113 9.241081 3.285132 + O 1.891183 9.033466 3.541827 + H 1.500057 9.812389 4.032029 + H 1.500547 20.663774 14.339757 + O 2.023076 20.479539 15.172235 + H 1.500616 19.866519 15.764891 + H 14.526381 17.805424 3.859884 + O 15.181720 17.544632 4.568769 + H 15.929914 17.025070 4.156142 + H 10.903100 20.613027 1.502853 + O 11.898672 20.707026 1.501952 + H 12.141883 21.676997 1.500106 + H 19.795984 23.083829 2.584803 + O 19.540557 23.083450 1.617975 + H 18.682190 22.584117 1.500195 + H 3.226319 20.004710 2.339988 + O 4.060416 20.428383 2.693235 + H 3.828471 21.043362 3.446894 + H 21.577533 6.330152 4.258227 + O 22.554243 6.544185 4.243126 + H 23.081546 5.694558 4.233971 + H 15.236037 5.281276 17.144901 + O 15.372787 4.525636 17.785453 + H 14.485138 4.151418 18.053854 + H 9.486814 11.129233 23.085809 + O 9.630821 12.117157 23.028639 + H 10.611147 12.313047 23.052871 + H 20.674076 3.717857 4.059623 + O 21.607650 3.479275 3.792194 + H 21.834592 2.572360 4.147160 + H 23.083487 17.683755 1.500065 + O 22.506105 18.500225 1.502588 + H 23.083440 19.316733 1.502920 + H 1.500209 18.128267 9.982227 + O 1.846627 17.195885 10.085458 + H 1.500130 16.804024 10.937740 + H 16.403994 9.713505 23.083400 + O 16.701579 10.668200 23.082364 + H 17.700870 10.705845 23.082440 + H 10.026315 3.407193 1.500589 + O 10.492986 4.291624 1.500643 + H 11.482389 4.146431 1.500675 + H 11.863353 7.952644 5.485674 + O 11.415481 7.949225 6.379765 + H 10.428449 7.844941 6.257734 + H 17.406276 10.515208 16.798384 + O 18.226376 10.203879 16.318269 + H 18.088892 9.267032 15.996688 + H 20.473632 15.564265 5.928976 + O 20.224552 15.546136 6.897289 + H 19.774531 14.678701 7.109510 + H 1.503872 23.082821 5.815345 + O 2.158855 22.510236 5.322249 + H 2.889240 23.083461 4.950832 + H 15.116574 1.500470 5.528005 + O 14.130161 1.506916 5.692162 + H 13.646554 1.500132 4.816903 + H 3.779949 19.452080 9.282090 + O 3.893085 19.619094 8.302648 + H 3.748722 18.766571 7.800292 + H 22.008892 23.083881 10.849048 + O 22.698316 23.083827 10.124691 + H 23.083893 22.165860 10.031591 + H 22.141231 3.070229 23.083428 + O 23.083962 2.736677 23.083302 + H 23.083709 1.736678 23.083321 + H 9.597037 9.070725 3.942389 + O 9.501749 9.828859 4.587488 + H 10.406784 10.186925 4.817049 + H 1.985290 2.220432 1.500076 + O 1.500258 2.924621 2.018596 + H 1.500054 3.779654 1.500023 + H 5.471621 19.242905 13.678721 + O 5.101710 20.137262 13.427142 + H 4.103737 20.113816 13.486285 + H 4.984452 22.197055 17.831986 + O 5.421075 23.085159 17.688345 + H 5.921763 23.074317 16.822786 + H 18.735297 9.747221 12.303588 + O 19.499963 9.121543 12.149272 + H 19.158026 8.267750 11.756696 + H 13.446907 10.381843 7.901796 + O 12.979065 9.505817 8.018855 + H 13.640298 8.809501 8.297988 + H 12.743170 20.989570 6.513969 + O 11.934120 20.466832 6.782637 + H 12.152448 19.490957 6.781985 + H 15.045745 19.738444 23.083168 + O 15.505031 18.850157 23.084272 + H 16.495535 18.987047 23.071472 + H 7.454647 1.500126 1.978542 + O 8.030681 1.944034 2.664932 + H 7.895845 1.500106 3.550792 + H 17.317879 15.447900 8.069694 + O 16.588002 15.847595 8.624240 + H 15.884505 15.158056 8.796368 + H 21.450399 23.083643 23.082985 + O 22.266907 22.506309 23.083180 + H 23.083379 23.083693 23.083461 + H 1.624409 21.926441 11.264895 + O 1.503181 20.994971 11.607921 + H 2.289808 20.437228 11.343081 + H 23.083387 18.307875 11.997247 + O 23.083463 17.801965 11.134660 + H 23.069373 16.820169 11.324074 + H 23.083525 10.660588 10.735964 + O 22.507293 11.474189 10.813488 + H 23.083510 12.277754 10.962680 + H 17.412456 5.157602 7.982083 + O 16.678752 5.747460 7.644820 + H 15.793630 5.349176 7.885505 + H 7.026398 21.748981 23.083504 + O 7.024792 22.748980 23.083740 + H 7.967072 23.083807 23.083899 + H 21.264640 8.931399 5.094223 + O 20.594570 9.324607 4.464625 + H 20.523419 8.747907 3.650773 + H 13.470553 20.520449 17.355721 + O 12.564602 20.535842 16.932618 + H 11.864564 20.440133 17.640280 + H 12.570474 1.503266 17.424717 + O 11.806249 2.051709 17.764085 + H 12.000152 3.021447 17.615729 + H 11.647711 21.733124 11.601510 + O 11.255608 21.073029 10.960784 + H 11.567820 20.152954 11.197398 + H 4.616718 6.234791 17.883753 + O 5.485040 6.716082 18.003655 + H 6.225956 6.050170 18.090864 + H 16.930037 2.902349 1.500019 + O 16.551686 1.979208 1.568294 + H 16.715220 1.619047 2.486739 + H 1.502680 7.134186 20.343016 + O 2.455003 7.218975 20.636089 + H 3.042272 7.326779 19.833909 + H 23.083325 13.767018 16.261531 + O 22.718200 13.792777 17.192133 + H 23.083228 14.590918 17.671429 + H 12.587668 17.026784 5.642187 + O 12.423999 16.746727 6.588116 + H 11.439375 16.689659 6.753221 + H 16.852543 9.250815 1.502463 + O 15.852759 9.271503 1.500744 + H 15.539023 10.221013 1.500004 + H 9.894575 23.083805 2.186203 + O 9.134681 22.807733 1.597693 + H 8.270288 23.083822 2.017931 + H 20.532053 9.868672 9.713490 + O 19.753372 10.485881 9.600751 + H 19.877061 11.288539 10.184224 + H 13.753544 23.082483 15.067682 + O 13.910215 22.095291 15.097784 + H 14.854577 21.915934 15.373485 + H 3.909035 18.064619 11.664376 + O 4.134394 17.173239 12.057640 + H 5.126875 17.050851 12.059050 + H 19.882525 3.012011 1.500261 + O 19.538554 2.270784 2.076687 + H 19.255674 1.504137 1.500292 + H 15.813599 13.651897 23.081900 + O 16.238631 13.244508 22.273580 + H 16.529113 13.969201 21.648728 + H 8.690388 7.581889 20.970515 + O 9.059594 8.511197 20.979154 + H 10.057220 8.474056 20.921160 + H 6.163520 21.934913 20.271895 + O 6.335993 22.919570 20.298424 + H 7.319314 23.083727 20.376728 + H 5.311533 16.900799 1.500317 + O 4.500624 17.479860 1.584668 + H 4.154579 17.434364 2.521782 + H 7.142727 5.040815 8.844935 + O 6.416804 5.643248 9.176761 + H 6.384306 5.607207 10.175583 + H 17.230351 22.126659 23.084416 + O 16.231863 22.181063 23.076594 + H 15.949668 23.080528 22.742935 + H 3.422733 23.066413 9.278001 + O 2.871191 23.085129 8.444064 + H 3.473203 23.066193 7.645801 + H 11.936421 8.649914 12.059359 + O 12.822434 8.678144 11.596560 + H 12.794566 9.358833 10.864518 + H 14.177975 16.551033 13.981691 + O 13.627856 17.371704 13.827198 + H 12.811846 17.131850 13.301272 + H 16.057063 23.083156 2.065054 + O 15.243314 22.912097 1.509580 + H 14.424103 23.083101 2.056983 + H 4.108619 14.376743 13.223544 + O 5.092658 14.509702 13.105265 + H 5.358371 14.229457 12.182845 + H 1.500522 20.846364 8.741015 + O 1.512365 20.941397 7.745611 + H 1.502895 20.034635 7.324076 + H 15.965222 5.176926 13.640356 + O 16.350848 5.182491 12.717717 + H 17.163375 5.765131 12.699575 + H 8.728033 2.642031 17.795499 + O 8.063003 3.368956 17.624283 + H 7.215360 3.167633 18.115169 + H 10.573624 18.387731 16.344012 + O 10.074501 17.579509 16.656507 + H 9.450684 17.837589 17.394238 + H 7.309077 1.500174 7.659584 + O 7.903122 2.077462 8.219807 + H 8.487767 1.500110 8.789768 + H 3.761289 1.501549 13.276161 + O 2.954931 2.009795 12.973716 + H 3.218405 2.946563 12.743395 + H 16.235808 12.880819 1.500614 + O 16.801438 13.705478 1.500995 + H 17.767472 13.447062 1.501422 + H 8.435172 5.178911 19.659846 + O 7.718879 4.816811 20.256344 + H 8.073765 4.032497 20.765172 + H 9.131641 1.500122 23.082613 + O 9.168377 2.499447 23.083605 + H 10.122802 2.797899 23.083780 + H 16.925907 18.429841 17.079165 + O 16.152208 18.910391 17.492035 + H 16.279904 18.958467 18.482682 diff --git a/examples/spce_pack.xyz b/examples/spce_pack.xyz new file mode 100644 index 0000000..de9ed52 --- /dev/null +++ b/examples/spce_pack.xyz @@ -0,0 +1,5 @@ +3 +SPCE spce.ff +H 0.000000 0.000000 0.000000 +O 1.000000 0.000000 0.000000 +H 1.333313 0.942816 0.000000 diff --git a/fftool b/fftool index 3fc9bf8..2d1f628 100755 --- a/fftool +++ b/fftool @@ -4,20 +4,20 @@ # Copyright 2013 Agilio Padua # -# Permission is hereby granted, free of charge, to any person obtaining a +# Permission is hereby granted, free of charge, to any person obtaining a # copy of this software and associated documentation files (the "Software"), -# to deal in the Software without restriction, including without limitation -# the rights to use, copy, modify, merge, publish, distribute, sublicense, -# and/or sell copies of the Software, and to permit persons to whom the +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the # Software is furnished to do so, subject to the following conditions: # -# The above copyright notice and this permission notice shall be included in +# The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN # THE SOFTWARE. @@ -28,17 +28,17 @@ import xml.etree.ElementTree as ET import numpy as np # tolerances when deducing bonds and angles from input configuration -BondTol = 0.25 # Angstrom -AngleTol = 15.0 # degrees +BondTol = 0.25 # Angstrom +AngleTol = 15.0 # degrees -kCal = 4.184 # kJ -eV = 96.485 # kJ/mol +kCal = 4.184 # kJ +eV = 96.485 # kJ/mol # -------------------------------------- atomic_wt = {'H': 1.008, 'Li': 6.941, 'B': 10.811, 'C': 12.011, 'N': 14.006, 'O': 15.999, 'F': 18.998, 'Ne': 20.180, - 'Na': 22.990, 'Mg': 24.305, 'Al': 26.982, 'Si': 28.086, + 'Na': 22.990, 'Mg': 24.305, 'Al': 26.982, 'Si': 28.086, 'P': 30.974, 'S': 32.065, 'Cl': 35.453, 'Ar': 39.948, 'K': 39.098, 'Ca': 40.078, 'Ti': 47.867, 'Fe': 55.845, 'Cu': 63.546, 'Zn': 65.38, 'Se': 78.971, 'Br': 79.904, 'Kr': 83.798, @@ -50,7 +50,8 @@ atomic_nr = {'H': 1, 'Li': 3, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20, 'Ti': 22, 'Fe': 26, 'Cu': 29, 'Zn': 30, 'Se': 34, 'Br': 35, 'Kr': 36, 'Mo': 42, 'Ru': 44, 'Sn': 50, 'Te': 52, 'I': 53, 'Xe': 54} - + + def atomic_weight(name): if name[:2] in atomic_wt: return atomic_wt[name[:2]] @@ -60,6 +61,7 @@ def atomic_weight(name): print('warning: unknown atomic weight for atom ' + name) return 0.0 + def atomic_symbol(name): if name[:2] in atomic_wt: return name[:2] @@ -69,6 +71,7 @@ def atomic_symbol(name): print('warning: unknown symbol for atom ' + name) return name + def atomic_number(name): if name[:2] in atomic_nr: return atomic_nr[name[:2]] @@ -78,17 +81,18 @@ def atomic_number(name): print('warning: unknown atomic weight for atom ' + name) return 0 + # -------------------------------------- def hexiflarge(i, ndig): """ convert number to hex starting with A if more than n digits VMD convention in PDB files with natom > 99999, nmol > 9999 - used by OpenMM + used by OpenMM """ - declim = 10**ndig - hexlim = int('A' + (ndig-1)*'0', 16) + declim = 10 ** ndig + hexlim = int('A' + (ndig - 1) * '0', 16) if i < declim: return f'{i}' @@ -96,6 +100,7 @@ def hexiflarge(i, ndig): i = i - declim + hexlim return f'{i:X}' + # -------------------------------------- class vec3(object): @@ -120,8 +125,8 @@ class vec3(object): raise IndexError('vec3 index out of range') def __abs__(self): - return math.sqrt(self.x**2 + self.y**2 + self.z**2) - + return math.sqrt(self.x ** 2 + self.y ** 2 + self.z ** 2) + def __add__(self, other): if isinstance(other, vec3): return vec3(self.x + other.x, self.y + other.y, self.z + other.z) @@ -134,8 +139,8 @@ class vec3(object): else: raise TypeError('wrong type in vec3 subtraction') - def __mul__(self, other): - if isinstance(other, vec3): # dot product + def __mul__(self, other): + if isinstance(other, vec3): # dot product return self.x * other.x + self.y * other.y + self.z * other.z else: return vec3(self.x * other, self.y * other, self.z * other) @@ -153,14 +158,15 @@ class vec3(object): return str(self) + ' instance at 0x' + str(hex(id(self))[2:].upper()) def cross(self, other): - return vec3(self.y * other.z - self.z * other.y, - self.z * other.x - self.x * other.z, + return vec3(self.y * other.z - self.z * other.y, + self.z * other.x - self.x * other.z, self.x * other.y - self.y * other.x) def unit(self): a = abs(self) return vec3(self.x / a, self.y / a, self.z / a) + # -------------------------------------- @@ -169,10 +175,10 @@ class atom(object): def __init__(self, name, m=0.0): self.name = name - self.uname = name # unique name in residue (xml, charmm) - self.type = '' # atom type for bonded terms - self.utype = '' # unique type in all system (xml, charmm) - self.ityp = -1 # atom type index for this atom (lammps) + self.uname = name # unique name in residue (xml, charmm) + self.type = '' # atom type for bonded terms + self.utype = '' # unique type in all system (xml, charmm) + self.ityp = -1 # atom type index for this atom (lammps) if m == 0.0: self.m = atomic_weight(self.name) else: @@ -187,9 +193,9 @@ class atom(object): def __str__(self): if hasattr(self, 'type'): - return 'atom {:5s} {:3s} m = {:7.3f} q = {:+7.4f} {} {}'\ + return 'atom {:5s} {:3s} m = {:7.3f} q = {:+7.4f} {} {}' \ .format(self.name, self.type, self.m, self.q, self.pot, - str(self.par)) + str(self.par)) else: return 'atom {:5s} m = {:7.3f}'.format(self.name, self.m) @@ -208,11 +214,11 @@ def dist2atoms(ati, atj, box=None): dz = atj.z - ati.z if isinstance(box, cell): if box.triclinic: - ri = [ ati.x, ati.y, ati.z ] - rj = [ atj.x, atj.y, atj.z ] + ri = [ati.x, ati.y, ati.z] + rj = [atj.x, atj.y, atj.z] fi = box.ctof(ri) fj = box.ctof(rj) - fd = [ fj[0] - fi[0], fj[1] - fi[1], fj[2] - fi[2] ] + fd = [fj[0] - fi[0], fj[1] - fi[1], fj[2] - fi[2]] if 'x' in box.pbc: fd[0] -= round(fd[0]) if 'y' in box.pbc: @@ -227,27 +233,27 @@ def dist2atoms(ati, atj, box=None): dy -= round(dy / box.ly) * box.ly if 'z' in box.pbc: dz -= round(dz / box.lz) * box.lz - return math.sqrt(dx*dx + dy*dy + dz*dz) + return math.sqrt(dx * dx + dy * dy + dz * dz) def angle3atoms(ati, atj, atk, box=None): '''compute angle formed by three atoms handling pbc''' djix = ati.x - atj.x djiy = ati.y - atj.y - djiz = ati.z - atj.z + djiz = ati.z - atj.z djkx = atk.x - atj.x djky = atk.y - atj.y djkz = atk.z - atj.z if isinstance(box, cell): if box.triclinic: - ri = [ ati.x, ati.y, ati.z ] - rj = [ atj.x, atj.y, atj.z ] - rk = [ atk.x, atk.y, atk.z ] + ri = [ati.x, ati.y, ati.z] + rj = [atj.x, atj.y, atj.z] + rk = [atk.x, atk.y, atk.z] fi = box.ctof(ri) fj = box.ctof(rj) fk = box.ctof(rk) - fdji = [ fi[0] - fj[0], fi[1] - fj[1], fi[2] - fj[2] ] - fdjk = [ fk[0] - fj[0], fk[1] - fj[1], fk[2] - fj[2] ] + fdji = [fi[0] - fj[0], fi[1] - fj[1], fi[2] - fj[2]] + fdjk = [fk[0] - fj[0], fk[1] - fj[1], fk[2] - fj[2]] if 'x' in box.pbc: fdji[0] -= round(fdji[0]) fdjk[0] -= round(fdjk[0]) @@ -281,16 +287,16 @@ class bond(object): self.i = i self.j = j self.r = r - self.ityp = -1 # bond type index for this bond (lammps) + self.ityp = -1 # bond type index for this bond (lammps) def __str__(self): if hasattr(self, 'name'): if self.i != -1: return 'bond {:5d} {:5d} {} {} {}'.format(self.i + 1, - self.j + 1, self.name, self.pot, str(self.par)) + self.j + 1, self.name, self.pot, str(self.par)) else: return 'bond {} {} {}'.format(self.name, self.pot, - str(self.par)) + str(self.par)) else: return 'bond {:5d} {:5d}'.format(self.i + 1, self.j + 1) @@ -332,7 +338,7 @@ class angle(object): self.j = j self.k = k self.theta = theta - self.ityp = -1 # angle type index for this angle (lammps) + self.ityp = -1 # angle type index for this angle (lammps) def __str__(self): if hasattr(self, 'name'): @@ -387,7 +393,7 @@ class dihed(object): self.k = k self.l = l self.phi = phi - self.ityp = -1 # dihedral type index for this dihedral (lammps) + self.ityp = -1 # dihedral type index for this dihedral (lammps) def __str__(self): if hasattr(self, 'name'): @@ -397,10 +403,10 @@ class dihed(object): self.name, self.pot, str(self.par)) else: return 'dihedral {} {} {}'.format(self.name, self.pot, - str(self.par)) + str(self.par)) else: return 'dihedral {:5d} {:5d} {:5d} {:5d}'.format(self.i + 1, - self.j + 1, self.k + 1, self.l + 1) + self.j + 1, self.k + 1, self.l + 1) def setpar(self, iatp, jatp, katp, latp, pot, par): '''set dihedral parameters''' @@ -415,19 +421,19 @@ class dihed(object): class dimpr(dihed): '''improper dihedral angle''' - + def __str__(self): if hasattr(self, 'name'): if self.i != -1: - return 'improper {:5d} {:5d} {:5d} {:5d} {} {} {}'\ + return 'improper {:5d} {:5d} {:5d} {:5d} {} {} {}' \ .format(self.i + 1, self.j + 1, self.k + 1, self.l + 1, - self.name, self.pot, str(self.par)) + self.name, self.pot, str(self.par)) else: return 'improper {} {} {}'.format(self.name, self.pot, - str(self.par)) + str(self.par)) else: return 'improper {:5d} {:5d} {:5d} {:5d}'.format(self.i + 1, - self.j + 1, self.k + 1, self.l + 1) + self.j + 1, self.k + 1, self.l + 1) # -------------------------------------- @@ -439,7 +445,7 @@ class zmat(object): self.zatom = [] self.connect = [] self.improper = [] - + with open(filename, 'r') as f: # read molecule name @@ -448,13 +454,13 @@ class zmat(object): line = f.readline() self.name = line.strip() - #read z-matrix + # read z-matrix line = f.readline() while line.strip().startswith('#') or line.strip() == '': line = f.readline() - + tok = line.strip().split() - if len(tok) > 1: # there can be line numbers + if len(tok) > 1: # there can be line numbers shift = 1 else: shift = 0 @@ -469,36 +475,36 @@ class zmat(object): r = a = d = 0.0 rvar = avar = dvar = '' if (len(tok) - shift) > 1: - ir = int(tok[shift+1]) - if tok[shift+2][0].isalpha(): - rvar = tok[shift+2] + ir = int(tok[shift + 1]) + if tok[shift + 2][0].isalpha(): + rvar = tok[shift + 2] variables = True else: - r = float(tok[shift+2]) + r = float(tok[shift + 2]) if (len(tok) - shift) > 3: - ia = int(tok[shift+3]) - if tok[shift+4][0].isalpha(): - avar = tok[shift+4] + ia = int(tok[shift + 3]) + if tok[shift + 4][0].isalpha(): + avar = tok[shift + 4] variables = True else: - a = float(tok[shift+4]) + a = float(tok[shift + 4]) if (len(tok) - shift) > 5: - id = int(tok[shift+5]) - if tok[shift+6][0].isalpha(): - dvar = tok[shift+6] + id = int(tok[shift + 5]) + if tok[shift + 6][0].isalpha(): + dvar = tok[shift + 6] variables = True else: - d = float(tok[shift+6]) + d = float(tok[shift + 6]) zatom = {'name': name, - 'ir': ir, 'rvar': rvar, 'r': r, - 'ia': ia, 'avar': avar, 'a': a, - 'id': id, 'dvar': dvar, 'd': d} + 'ir': ir, 'rvar': rvar, 'r': r, + 'ia': ia, 'avar': avar, 'a': a, + 'id': id, 'dvar': dvar, 'd': d} self.zatom.append(zatom) line = f.readline() - + # read variables if variables: - if line.strip().lower().startswith('var') or line.strip()=='': + if line.strip().lower().startswith('var') or line.strip() == '': line = f.readline() while line: tok = line.strip().split('=') @@ -514,7 +520,7 @@ class zmat(object): if rec['dvar'] == key: rec['d'] = val line = f.readline() - + # read connects, improper, force field file self.ffile = None self.guessconnect = False @@ -538,7 +544,7 @@ class zmat(object): else: self.ffile = tok[0] line = f.readline() - + def show(self): '''show z-matrix object''' print(self.name) @@ -549,20 +555,20 @@ class zmat(object): print('{:<3d} {:<5}'.format(i, rec['name'])) elif rec['ia'] == 0: print('{:<3d} {:<5} {:3d} {:6.3f}'.format( - i, rec['name'], rec['ir'], rec['r'])) + i, rec['name'], rec['ir'], rec['r'])) elif rec['id'] == 0: print('{:<3d} {:<5} {:3d} {:6.3f} {:3d} {:6.1f}'.format( i, rec['name'], rec['ir'], rec['r'], rec['ia'], rec['a'])) else: - print('{:<3d} {:<5} {:3d} {:6.3f} {:3d} {:6.1f} {:3d} {:6.1f}'\ - .format(i, rec['name'], rec['ir'], rec['r'], - rec['ia'], rec['a'], rec['id'], rec['d'])) + print('{:<3d} {:<5} {:3d} {:6.3f} {:3d} {:6.1f} {:3d} {:6.1f}' \ + .format(i, rec['name'], rec['ir'], rec['r'], + rec['ia'], rec['a'], rec['id'], rec['d'])) if len(self.connect) > 0: print('connects') for c in self.connect: print('{:3d} ({:5}) -- {:3d} ({:5s})'.format( - c[0], self.zatom[c[0]-1]['name'], - c[1], self.zatom[c[1]-1]['name'])) + c[0], self.zatom[c[0] - 1]['name'], + c[1], self.zatom[c[1] - 1]['name'])) if self.ffile: print('force field: ' + self.ffile) @@ -585,7 +591,7 @@ class mol(object): self.ff = None self.topol = 'none' self.nbond = 0 - + with open(filename, 'r'): self.filename = filename ext = filename.split('.')[-1].strip().lower() @@ -606,11 +612,11 @@ class mol(object): self.res = self.name.replace('-', '').replace('+', '')[:3] # 3-char residue name self.resatomnames() self.sysatomtypes() - + def __str__(self): return 'molecule {} {:d} atoms m = {:8.4f}'.format(self.name, - len(self.atom), self.m) - + len(self.atom), self.m) + def charge(self): '''calculate molecule charge from atom partial charges''' q = 0.0 @@ -623,7 +629,7 @@ class mol(object): Set unique atom names in residues (for xml, CHARMM), keeping under 4 chars as required by PDB format. Append numbers to element. - Use base 32 if more than 999 (1-char atomic symbol) or more than + Use base 32 if more than 999 (1-char atomic symbol) or more than 99 atoms (2-char atomic symbol) of the same element in residue. ''' nl = [] @@ -638,7 +644,7 @@ class mol(object): if cnt[key] == 1: at.uname = key elif (len(key) == 1 and cnt[key] < 1000) or \ - (len(key) == 2 and cnt[key] < 100): + (len(key) == 2 and cnt[key] < 100): at.uname = key + str(names[key]) else: at.uname = key + np.base_repr(names[key], base=32) @@ -671,7 +677,7 @@ class mol(object): self.atom.append(atom(zat['name'])) self.m += atomic_weight(zat['name']) self.zmat2cart(z) - if connect and self.ffile: # topology only if ff defined + if connect and self.ffile: # topology only if ff defined if not self.guessconnect: for i in range(1, len(z.zatom)): self.bond.append(bond(i, z.zatom[i]['ir'] - 1)) @@ -681,15 +687,15 @@ class mol(object): else: self.connectivity() self.topol = 'guess' - for di in z.improper: - self.dimpr.append(dimpr(di[0]-1, di[1]-1, di[2]-1, di[3]-1)) + for di in z.improper: + self.dimpr.append(dimpr(di[0] - 1, di[1] - 1, di[2] - 1, di[3] - 1)) self.anglesdiheds() return self - + def zmat2cart(self, z): '''convert z-matrix to cartesian coordinates''' - natom = len(self.atom) + natom = len(self.atom) if natom != len(z.zatom): raise RuntimeError('different numbers of atoms in zmat ' + self.name) @@ -728,7 +734,7 @@ class mol(object): # = 2 pi - theta. */ delx = self.atom[ia].x - self.atom[ir].x dely = self.atom[ia].y - self.atom[ir].y - theta = math.acos(delx / math.sqrt(delx*delx + dely*dely)) + theta = math.acos(delx / math.sqrt(delx * delx + dely * dely)) if dely < 0.0: theta = 2 * math.pi - theta ang = theta - ang @@ -737,7 +743,7 @@ class mol(object): self.atom[2].z = 0.0 if natom == 3: return self - + # nth atom at distance r from atom ir forms angle a at 3-ir-ia # and dihedral angle between planes 3-ir-ia and ir-ia-id for i in range(3, natom): @@ -756,7 +762,7 @@ class mol(object): # / |CD x BC| is the unit vector normal to the plane BCD. m = # BC x n / |BC x n| is the unit vector on the plane BCD normal # to the direction BC. - # + # # .'A # ------------.' /.----------------- # / b / . / @@ -776,7 +782,7 @@ class mol(object): # / . / V .. # C------B...b D a # - + BA = r vB = vec3(self.atom[ir].x, self.atom[ir].y, self.atom[ir].z) vC = vec3(self.atom[ia].x, self.atom[ia].y, self.atom[ia].z) @@ -784,7 +790,7 @@ class mol(object): vBC = vC - vB vCD = vD - vC - + BC = abs(vBC) bB = BA * math.cos(ang) bA = BA * math.sin(ang) @@ -801,30 +807,30 @@ class mol(object): self.atom[i].y = vA.y self.atom[i].z = vA.z return self - + def frommdlmol(self, filename, connect): '''reda molecule from MDL mol file''' with open(filename, 'r') as f: tok = f.readline().strip().split() - self.name = tok[0] # molecule name + self.name = tok[0] # molecule name self.guessconnect = False - if len(tok) > 1: # and eventually ff file + if len(tok) > 1: # and eventually ff file self.ffile = tok[1] if len(tok) > 2: if tok[2].startswith('rec'): self.guessconnect = True else: self.ffile = None - f.readline() # program/date info - line = f.readline().strip() # comment (eventually ff file) + f.readline() # program/date info + line = f.readline().strip() # comment (eventually ff file) if line and not line.startswith('#') and not self.ffile: tok = line.split() self.ffile = tok[0] if len(tok) > 1: if tok[1].startswith('rec'): self.guessconnect = True - line = f.readline() # counts line + line = f.readline() # counts line natom = int(line[0:3]) nbond = int(line[3:6]) self.atom = [None] * natom @@ -834,7 +840,7 @@ class mol(object): self.atom[i].x = float(tok[0]) self.atom[i].y = float(tok[1]) self.atom[i].z = float(tok[2]) - if connect and self.ffile: # topology only if ff defined + if connect and self.ffile: # topology only if ff defined if not self.guessconnect: self.bond = [None] * nbond for k in range(nbond): @@ -848,7 +854,7 @@ class mol(object): self.topol = 'guess' self.anglesdiheds() return self - + def fromxyz(self, filename, connect=False, box=None): '''read molecule from xyz file''' @@ -856,8 +862,8 @@ class mol(object): natom = int(f.readline().strip()) self.atom = [None] * natom tok = f.readline().strip().split() - self.name = tok[0] # molecule name - if len(tok) > 1: # and eventually ff file + self.name = tok[0] # molecule name + if len(tok) > 1: # and eventually ff file self.ffile = tok[-1] else: self.ffile = None @@ -876,7 +882,7 @@ class mol(object): self.topol = 'guess' return self - def frompdb(self, filename, connect = False, box = None): + def frompdb(self, filename, connect=False, box=None): '''read molecule from pdb file''' with open(filename, 'r') as f: @@ -887,7 +893,7 @@ class mol(object): if line.startswith('COMPND'): tok = line.strip().split() self.name = tok[1] - if len(tok) >= 3: + if len(tok) >= 3: self.ffile = tok[2] line = f.readline() self.atom = [] @@ -898,7 +904,7 @@ class mol(object): self.atom[-1].y = float(line[38:46]) self.atom[-1].z = float(line[46:54]) line = f.readline() - if connect and self.ffile: # TODO read conect + if connect and self.ffile: # TODO read conect self.connectivity(box) self.anglesdiheds() if isinstance(box, cell) and box.pbc: @@ -906,15 +912,15 @@ class mol(object): else: self.topol = 'guess' return self - - def connectivity(self, box=None): + + def connectivity(self, box=None): '''determine connectivity from bond distances in force field''' self.ff = forcefield(self.ffile) error = False for at in self.atom: found = False - for ffat in self.ff.atom: + for ffat in self.ff.atom: if at.name == ffat.name: at.type = ffat.type found = True @@ -926,8 +932,8 @@ class mol(object): raise RuntimeError natom = len(self.atom) - for i in range(0, natom-1): - for j in range(i+1, natom): + for i in range(0, natom - 1): + for j in range(i + 1, natom): r = dist2atoms(self.atom[i], self.atom[j], box) if r > self.ff.maxbondlen: continue @@ -938,10 +944,10 @@ class mol(object): if btypeff in btype and ffbd.checkval(r): self.bond.append(bond(i, j)) break - + def anglesdiheds(self): '''identify angles and dihedrals based on bond connectivity''' - + natom = len(self.atom) nbond = len(self.bond) @@ -954,7 +960,7 @@ class mol(object): for i in range(natom): # find neighbour atoms to each atom i nb = 0 neib = [] - for bd in self.bond: + for bd in self.bond: if i == bd.i: neib.append(bd.j) nb += 1 @@ -966,7 +972,7 @@ class mol(object): self.angle.append(angle(neib[k], i, neib[l])) # identify dihedral angles - for k in range(nbond): # find bonds around non-terminal bonds + for k in range(nbond): # find bonds around non-terminal bonds for l in range(nbond): if l == k: continue @@ -1004,7 +1010,7 @@ class mol(object): for i in range(natom): # find atoms with 3 neighbours nb = 0 neib = [] - for bd in self.bond: + for bd in self.bond: if i == bd.i: neib.append(bd.j) nb += 1 @@ -1013,18 +1019,18 @@ class mol(object): nb += 1 if nb == 3: self.dimpr.append(dimpr(neib[0], neib[1], i, neib[2])) - + return self - + def setff(self, box=None): '''set force field parameters''' - + if not self.ffile: print(' warning: no force field for ' + self.name) for at in self.atom: at.setpar(at.name, 0.0, 'lj', [0.0, 0.0]) return self - + if not self.ff: self.ff = forcefield(self.ffile) @@ -1032,7 +1038,7 @@ class mol(object): # identify atom types and set parameters for at in self.atom: found = False - for ffat in self.ff.atom: + for ffat in self.ff.atom: if at.name == ffat.name: if found: print(' warning: duplicate atom ' + at.name + ' in ' + @@ -1046,7 +1052,7 @@ class mol(object): error = True if error: raise RuntimeError - + # identify bonded terms and set parameters for bd in self.bond: ti = self.atom[bd.i].type @@ -1059,9 +1065,9 @@ class mol(object): if btypeff in btype: bd.setpar(ffbd.iatp, ffbd.jatp, ffbd.pot, ffbd.par) if not ffbd.checkval(r): - print(' warning: {} bond {} {:d}-{:d} '\ - 'length {:7.3f}'.format(self.name, bd.name, - bd.i + 1, bd.j + 1, r)) + print(' warning: {} bond {} {:d}-{:d} ' \ + 'length {:7.3f}'.format(self.name, bd.name, + bd.i + 1, bd.j + 1, r)) if found: print(' warning: duplicate bond ' + bd.name + ' in ' + self.ffile) @@ -1091,7 +1097,7 @@ class mol(object): atypeff = (ffan.iatp, ffan.jatp, ffan.katp) if atypeff in atype: an.setpar(ffan.iatp, ffan.jatp, ffan.katp, - ffan.pot, ffan.par) + ffan.pot, ffan.par) if not ffan.checkval(th): check = False if found: @@ -1100,9 +1106,9 @@ class mol(object): found = True if not check: toremove.append(an) - print(' warning: {} angle {} {:d}-{:d}-{:d} {:.2f} '\ - 'removed'.format(self.name, an.name, - an.i+1, an.j+1, an.k+1, th)) + print(' warning: {} angle {} {:d}-{:d}-{:d} {:.2f} ' \ + 'removed'.format(self.name, an.name, + an.i + 1, an.j + 1, an.k + 1, th)) if not found: toremove.append(an) if atype[0] not in anmiss: @@ -1133,7 +1139,7 @@ class mol(object): dhmiss.append(dtype[0]) for dh in toremove: self.dihed.remove(dh) - + toremove = [] for di in self.dimpr: ti = self.atom[di.i].type @@ -1176,7 +1182,7 @@ class mol(object): for di in toremove: self.dimpr.remove(di) - if len(anmiss) or len(dhmiss) or len(dimiss): + if len(anmiss) or len(dhmiss) or len(dimiss): print(' warning: missing force field parameters') for m in anmiss: print(f' angle type {m[0]}-{m[1]}-{m[2]}') @@ -1185,7 +1191,6 @@ class mol(object): for m in dimiss: print(f' improper type {m[0]}-{m[1]}-{m[2]}-{m[3]}') - def show(self): print('{}: {:d} molecules'.format(self.name, self.nmol)) print('{:d} atoms'.format(len(self.atom))) @@ -1208,7 +1213,7 @@ class mol(object): if self.ffile: print('field: ' + self.ffile) - def showxyz(self, symbol = False): + def showxyz(self, symbol=False): print(len(self.atom)) if self.ffile: print(self.name + ' ' + self.ffile) @@ -1220,9 +1225,9 @@ class mol(object): else: atname = at.name print('{:5s} {:15.6f} {:15.6f} {:15.6f}'.format(atname, - at.x, at.y, at.z)) + at.x, at.y, at.z)) - def writexyz(self, symbol = True): + def writexyz(self, symbol=True): outfile = (self.filename).rsplit('.', 1)[0] + '_pack.xyz' with open(outfile, 'w') as f: f.write(str(len(self.atom)) + '\n') @@ -1244,11 +1249,11 @@ class mol(object): print('REMARK ' + self.ffile) i = 1 for at in self.atom: - print('HETATM{0:5d} {1:4s} {2:3s} {3:4d} '\ - '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00'\ + print('HETATM{0:5d} {1:4s} {2:3s} {3:4d} ' \ + '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00' \ ' {7:2s}'.format(i, at.name, - self.name[:3], 1, at.x, at.y, at.z, - atomic_symbol(at.name))) + self.name[:3], 1, at.x, at.y, at.z, + atomic_symbol(at.name))) i += 1 print('END') @@ -1262,14 +1267,14 @@ class mol(object): for at in self.atom: if len(at.name) > 4: print('warning: atom name ' + at.name + - ' too long for pdb in ' + self.name) - f.write('HETATM{0:5d} {1:4s} {2:3s} {3:4d} '\ - '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00'\ + ' too long for pdb in ' + self.name) + f.write('HETATM{0:5d} {1:4s} {2:3s} {3:4d} ' \ + '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00' \ ' {7:>2s}\n'.format(i, at.name[:4], - self.name[:3], 1, at.x, at.y, at.z, - atomic_symbol(at.name))) + self.name[:3], 1, at.x, at.y, at.z, + atomic_symbol(at.name))) i += 1 - f.write('END\n') # TODO write conect + f.write('END\n') # TODO write conect # -------------------------------------- @@ -1291,7 +1296,7 @@ class forcefield(object): for line in open(filename, 'r'): if line.startswith('#') or line.strip() == '': continue - + if line.lower().startswith('atom'): section = 'atoms' continue @@ -1357,7 +1362,7 @@ class forcefield(object): self.dimpr.append(dimpr()) self.dimpr[im].setpar(iatp, jatp, katp, latp, pot, par) im += 1 - + for bn in self.bond: bn.seteqval() for an in self.angle: @@ -1378,8 +1383,8 @@ class forcefield(object): class vdw(object): - '''van der Waals interaction''' - + '''van der Waals interaction''' + def __init__(self, iat, jat, mix='g'): self.i = iat.name self.j = jat.name @@ -1387,16 +1392,16 @@ class vdw(object): self.jatp = jat.type self.ityp = iat.ityp self.jtyp = jat.ityp - + if iat.pot != jat.pot: raise RuntimeError('vdw with incompatible potential types ' + - self.i + ' ' + self.j) + self.i + ' ' + self.j) self.pot = iat.pot if len(iat.par) != len(jat.par): - raise RuntimeError('vdw with different lengths in parameter '\ - 'lists ' + self.i + ' ' + self.j) + raise RuntimeError('vdw with different lengths in parameter ' \ + 'lists ' + self.i + ' ' + self.j) if self.pot == 'lj': if iat.name == jat.name: @@ -1408,7 +1413,7 @@ class vdw(object): else: self.par[0] = (iat.par[0] + jat.par[0]) / 2. self.par[1] = math.sqrt(iat.par[1] * jat.par[1]) - + def __str__(self): return f'vdw {self.i:2s} {self.j:2s} {self.pot} {str(self.par)}' @@ -1438,43 +1443,43 @@ class cell(object): else: self.triclinic = False - self.pbc = pbc # 'x', 'xy', 'xyz', etc. + self.pbc = pbc # 'x', 'xy', 'xyz', etc. self.center = center - + NDIG = 14 - ca = round(math.cos(alpha * math.pi/180.0), NDIG) - cb = round(math.cos(beta * math.pi/180.0), NDIG) - cg = round(math.cos(gamma * math.pi/180.0), NDIG) - sg = round(math.sin(gamma * math.pi/180.0), NDIG) + ca = round(math.cos(alpha * math.pi / 180.0), NDIG) + cb = round(math.cos(beta * math.pi / 180.0), NDIG) + cg = round(math.cos(gamma * math.pi / 180.0), NDIG) + sg = round(math.sin(gamma * math.pi / 180.0), NDIG) - self.vol = v = a*b*c*math.sqrt(1 - ca*ca - cb*cb - cg*cg + 2*ca*cb*cg) + self.vol = v = a * b * c * math.sqrt(1 - ca * ca - cb * cb - cg * cg + 2 * ca * cb * cg) # to convert between cartesian and fractional coords - self.ftocmat = [[ a, b*cg, c*cb ], - [ 0.0, b*sg, c*(ca - cb*cg)/sg ], - [ 0.0, 0.0, v/(a*b*sg) ]] - self.ctofmat = [[ 1.0/a, -cg/(a*sg), b*c*(ca*cg - cb)/(v*sg) ], - [ 0.0, 1.0/(b*sg), a*c*(cb*cg - ca)/(v*sg) ], - [ 0.0, 0.0, a*b*sg/v ]] + self.ftocmat = [[a, b * cg, c * cb], + [0.0, b * sg, c * (ca - cb * cg) / sg], + [0.0, 0.0, v / (a * b * sg)]] + self.ctofmat = [[1.0 / a, -cg / (a * sg), b * c * (ca * cg - cb) / (v * sg)], + [0.0, 1.0 / (b * sg), a * c * (cb * cg - ca) / (v * sg)], + [0.0, 0.0, a * b * sg / v]] # box sizes and tilt factors self.lx = a - self.xy = b*cg - self.xz = c*cb + self.xy = b * cg + self.xz = c * cb # self.ly = math.sqrt(b*b - self.xy*self.xy) # self.yz = (b*ca - self.xy*self.xz)/self.ly # self.lz = math.sqrt(c*c - self.xz*self.xz - self.yz*self.yz) - self.ly = b*sg - self.yz = c*(ca - cb*cg)/sg - self.lz = v/(a*b*sg) + self.ly = b * sg + self.yz = c * (ca - cb * cg) / sg + self.lz = v / (a * b * sg) def ftoc(self, x): '''fractional to cartesian coordinates''' - return [ sum(a*b for a,b in zip(row, x)) for row in self.ftocmat ] + return [sum(a * b for a, b in zip(row, x)) for row in self.ftocmat] def ctof(self, x): '''cartesian to fractional coordinates''' - return [ sum(a*b for a,b in zip(row, x)) for row in self.ctofmat ] + return [sum(a * b for a, b in zip(row, x)) for row in self.ctofmat] class plane(): @@ -1501,14 +1506,14 @@ class system(object): '''Molecular system to be simulated''' def __init__(self, spec, box, mix='g'): - self.spec = spec # molecular species + self.spec = spec # molecular species self.box = box - self.attype = [] # atom types - self.bdtype = [] # bond types - self.antype = [] # angle types - self.dhtype = [] # dihedral types - self.ditype = [] # improper types + self.attype = [] # atom types + self.bdtype = [] # bond types + self.antype = [] # angle types + self.dhtype = [] # dihedral types + self.ditype = [] # improper types self.vdw = [] # build lists of different atom and bonded term types in the system @@ -1534,7 +1539,7 @@ class system(object): self.vdw.append(vdw(self.attype[i], self.attype[j], mix)) def build_type_list(self, term, termtype): - '''build a list of atom or bonded term types''' + '''build a list of atom or bonded term types''' for a in term: found = False for b in termtype: @@ -1550,7 +1555,7 @@ class system(object): for i in range(ntypes): if a.name == termtype[i].name: a.ityp = termtype[i].ityp = i - break + break def show(self): for sp in self.spec: @@ -1603,16 +1608,16 @@ class system(object): if self.box.center: f.write(' inside box {:.4f} {:.4f} {:.4f} {:.4f}' ' {:.4f} {:.4f}\n'.format( - -self.box.a / 2.0 + d, - -self.box.b / 2.0 + d, - -self.box.c / 2.0 + d, - self.box.a / 2.0 - d, - self.box.b / 2.0 - d, - self.box.c / 2.0 - d)) + -self.box.a / 2.0 + d, + -self.box.b / 2.0 + d, + -self.box.c / 2.0 + d, + self.box.a / 2.0 - d, + self.box.b / 2.0 - d, + self.box.c / 2.0 - d)) else: f.write(' inside box {:.4f} {:.4f} {:.4f} {:.4f}' ' {:.4f} {:.4f}\n'.format(d, d, d, - self.box.a - d, self.box.b - d, self.box.c - d)) + self.box.a - d, self.box.b - d, self.box.c - d)) f.write('end structure\n') def readcoords(self, filename): @@ -1628,7 +1633,7 @@ class system(object): self.x[i] = float(tok[1]) self.y[i] = float(tok[2]) self.z[i] = float(tok[3]) - + def writelmp(self, mix='g', allpairs=False, units='r'): natom = nbond = nangle = ndihed = 0 for sp in self.spec: @@ -1636,7 +1641,7 @@ class system(object): nbond += sp.nmol * len(sp.bond) nangle += sp.nmol * len(sp.angle) ndihed += sp.nmol * (len(sp.dihed) + len(sp.dimpr)) - + with open('in.lmp', 'w') as f: f.write('# created by fftool\n\n') if units == 'r': @@ -1647,7 +1652,7 @@ class system(object): ecnv = eV else: raise ValueError('unknown units for lammps files') - + f.write('boundary p p p\n\n') f.write('atom_style full\n') @@ -1658,7 +1663,7 @@ class system(object): if ndihed: f.write('dihedral_style opls\n') f.write('\n') - + f.write('special_bonds lj/coul 0.0 0.0 0.5\n\n') f.write('# remove hybrid if not necessary\n') @@ -1675,12 +1680,12 @@ class system(object): f.write('# remove pair style if not using hybrid\n') for att in self.attype: - f.write('pair_coeff {:4d} {:4d} {} {:12.6f} {:12.6f} '\ - '# {} {}\n'.format( + f.write('pair_coeff {:4d} {:4d} {} {:12.6f} {:12.6f} ' \ + '# {} {}\n'.format( att.ityp + 1, att.ityp + 1, 'lj/cut/coul/long', - att.par[1] / ecnv, att.par[0], att.name, att.name)) + att.par[1] / ecnv, att.par[0], att.name, att.name)) f.write('\n') - + else: f.write('pair_modify tail yes\n') f.write('kspace_style pppm 1.0e-5\n\n') @@ -1689,16 +1694,16 @@ class system(object): with open('pair.lmp', 'w') as fp: for nb in self.vdw: - fp.write('pair_coeff {:4d} {:4d} {} {:12.6f} '\ - '{:12.6f} # {} {}\n'.format( - nb.ityp + 1, nb.jtyp + 1, - 'lj/cut/coul/long', - nb.par[1] / ecnv, nb.par[0], nb.i, nb.j)) + fp.write('pair_coeff {:4d} {:4d} {} {:12.6f} ' \ + '{:12.6f} # {} {}\n'.format( + nb.ityp + 1, nb.jtyp + 1, + 'lj/cut/coul/long', + nb.par[1] / ecnv, nb.par[0], nb.i, nb.j)) f.write('include pair.lmp\n\n') f.write('# minimize 1.0e-4 1.0e-6 100 1000\n') f.write('# reset_timestep 0\n\n') - + shakebd = shakean = False for bdt in self.bdtype: if bdt.pot == 'cons': @@ -1727,21 +1732,21 @@ class system(object): f.write('timestep 1.0\n\n') elif units == 'm': f.write('timestep 0.001\n\n') - + f.write('variable TK equal 300.0\n') f.write('variable PBAR equal 1.0\n\n') f.write('velocity all create ${TK} 12345\n\n') - f.write('fix TPSTAT all npt temp ${TK} ${TK} 100 '\ + f.write('fix TPSTAT all npt temp ${TK} ${TK} 100 ' \ 'iso ${PBAR} ${PBAR} 1000\n\n') f.write('thermo 1000\n') - f.write('thermo_style custom step cpu etotal ke pe '\ + f.write('thermo_style custom step cpu etotal ke pe ' \ 'evdwl ecoul elong temp press vol density\n\n') - - f.write('dump TRAJ all custom 1000 dump.lammpstrj '\ - 'id mol type element q xu yu zu\n') + + f.write('dump TRAJ all custom 1000 dump.lammpstrj ' \ + 'id mol type element q xu yu zu\n') f.write('dump_modify TRAJ element') for att in self.attype: f.write(' ' + atomic_symbol(att.name)) @@ -1752,12 +1757,12 @@ class system(object): f.write('# uncomment the following to rescale to average volume at end of equilibration\n') f.write('#variable vinst equal vol\n') f.write('#fix VAVG all ave/time 10 1000 50000 v_vinst\n\n') - + f.write('#run 50000\n\n') f.write('#variable lscale equal (f_VAVG/v_vinst)^(1.0/3.0)\n') f.write('#print "scaling coordinates by ${lscale}"\n') - f.write('#change_box all x scale ${lscale} y scale ${lscale} '\ + f.write('#change_box all x scale ${lscale} y scale ${lscale} ' \ 'z scale ${lscale} remap\n\n') f.write('#unfix VAVG\n') @@ -1778,24 +1783,24 @@ class system(object): if ndihed: f.write('{:d} dihedrals\n'.format(ndihed)) # f.write('\n') - + f.write('{:d} atom types\n'.format(len(self.attype))) if nbond: f.write('{:d} bond types\n'.format(len(self.bdtype))) if nangle: f.write('{:d} angle types\n'.format(len(self.antype))) if ndihed: - ndht = len(self.dhtype) # needed later + ndht = len(self.dhtype) # needed later f.write('{:d} dihedral types\n'.format(ndht + - len(self.ditype))) + len(self.ditype))) if self.box.center: f.write('{:f} {:f} xlo xhi\n'.format(-self.box.lx / 2.0, - self.box.lx / 2.0)) + self.box.lx / 2.0)) f.write('{:f} {:f} ylo yhi\n'.format(-self.box.ly / 2.0, - self.box.ly / 2.0)) + self.box.ly / 2.0)) f.write('{:f} {:f} zlo zhi\n'.format(-self.box.lz / 2.0, - self.box.lz / 2.0)) + self.box.lz / 2.0)) else: f.write('{:f} {:f} xlo xhi\n'.format(0.0, self.box.lx)) f.write('{:f} {:f} ylo yhi\n'.format(0.0, self.box.ly)) @@ -1826,26 +1831,26 @@ class system(object): if ndihed: f.write('\nDihedral Coeffs\n\n') for dht in self.dhtype: - f.write('{0:4d} {1:12.6f} {2:12.6f} {3:12.6f} {4:12.6f}'\ - ' # {5}\n'.format(dht.ityp + 1, - dht.par[0] / ecnv, dht.par[1] / ecnv, - dht.par[2] / ecnv, dht.par[3] / ecnv, dht.name)) + f.write('{0:4d} {1:12.6f} {2:12.6f} {3:12.6f} {4:12.6f}' \ + ' # {5}\n'.format(dht.ityp + 1, + dht.par[0] / ecnv, dht.par[1] / ecnv, + dht.par[2] / ecnv, dht.par[3] / ecnv, dht.name)) for dit in self.ditype: - f.write('{0:4d} {1:12.6f} {2:12.6f} {3:12.6f} {4:12.6f}'\ - ' # {5}\n'.format(ndht + dit.ityp + 1, - dit.par[0] / ecnv, dit.par[1] / ecnv, - dit.par[2] / ecnv, dit.par[3] / ecnv, dit.name)) + f.write('{0:4d} {1:12.6f} {2:12.6f} {3:12.6f} {4:12.6f}' \ + ' # {5}\n'.format(ndht + dit.ityp + 1, + dit.par[0] / ecnv, dit.par[1] / ecnv, + dit.par[2] / ecnv, dit.par[3] / ecnv, dit.name)) f.write('\nAtoms\n\n') i = nmol = 0 for sp in self.spec: for im in range(sp.nmol): for at in sp.atom: - f.write('{0:7d} {1:7d} {2:4d} {3:10.6f} '\ - '{4:13.6e} {5:13.6e} {6:13.6e} # {7} {8}\n'\ - .format(i + 1, nmol + 1, at.ityp + 1, at.q, - self.x[i], self.y[i], self.z[i], - at.name, sp.name)) + f.write('{0:7d} {1:7d} {2:4d} {3:10.6f} ' \ + '{4:13.6e} {5:13.6e} {6:13.6e} # {7} {8}\n' \ + .format(i + 1, nmol + 1, at.ityp + 1, at.q, + self.x[i], self.y[i], self.z[i], + at.name, sp.name)) i += 1 nmol += 1 @@ -1856,9 +1861,9 @@ class system(object): natom = len(sp.atom) for im in range(sp.nmol): for bd in sp.bond: - f.write('{0:7d} {1:4d} {2:7d} {3:7d} # {4}\n'\ - .format(i, bd.ityp + 1, - bd.i + shift, bd.j + shift, bd.name)) + f.write('{0:7d} {1:4d} {2:7d} {3:7d} # {4}\n' \ + .format(i, bd.ityp + 1, + bd.i + shift, bd.j + shift, bd.name)) i += 1 shift += natom @@ -1869,10 +1874,10 @@ class system(object): natom = len(sp.atom) for im in range(sp.nmol): for an in sp.angle: - f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} '\ - '# {5}\n'.format(i, an.ityp + 1, - an.i + shift, an.j + shift, an.k + shift, - an.name)) + f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} ' \ + '# {5}\n'.format(i, an.ityp + 1, + an.i + shift, an.j + shift, an.k + shift, + an.name)) i += 1 shift += natom @@ -1883,31 +1888,30 @@ class system(object): natom = len(sp.atom) for im in range(sp.nmol): for dh in sp.dihed: - f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} '\ - '{5:7d} # {6}\n'.format(i, dh.ityp + 1, - dh.i + shift, dh.j + shift, dh.k + shift, - dh.l + shift, dh.name)) + f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} ' \ + '{5:7d} # {6}\n'.format(i, dh.ityp + 1, + dh.i + shift, dh.j + shift, dh.k + shift, + dh.l + shift, dh.name)) i += 1 for di in sp.dimpr: - f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} '\ - '{5:7d} # {6}\n'.format(i, - ndht + di.ityp + 1, di.i + shift, - di.j + shift, di.k + shift, di.l + shift, - di.name)) + f.write('{0:7d} {1:4d} {2:7d} {3:7d} {4:7d} ' \ + '{5:7d} # {6}\n'.format(i, + ndht + di.ityp + 1, di.i + shift, + di.j + shift, di.k + shift, di.l + shift, + di.name)) i += 1 shift += natom - - # f.write('\n') + # f.write('\n') def writepdb(self): with open('config.pdb', 'w') as f: f.write('TITLE created by fftool\n') f.write('REMARK SIMBOX\n') - f.write('CRYST1{0:9.3f}{1:9.3f}{2:9.3f}{3:7.2f}{4:7.2f}{5:7.2f} '\ + f.write('CRYST1{0:9.3f}{1:9.3f}{2:9.3f}{3:7.2f}{4:7.2f}{5:7.2f} ' \ '{6:11s}{7:4d}\n'.format( - self.box.a, self.box.b, self.box.c, - self.box.alpha, self.box.beta, self.box.gamma, 'P 1', 1)) + self.box.a, self.box.b, self.box.c, + self.box.alpha, self.box.beta, self.box.gamma, 'P 1', 1)) i = nmol = 0 for sp in self.spec: for im in range(sp.nmol): @@ -1916,14 +1920,14 @@ class system(object): for at in sp.atom: if len(at.uname) > 4: print('warning: atom name ' + at.uname + - ' too long for pdb in ' + sp.name) + ' too long for pdb in ' + sp.name) atidx = hexiflarge(i + 1, 5) - f.write('HETATM{0:>5s} {1:4s} {2:3s} {3:>4s} '\ - '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00'\ + f.write('HETATM{0:>5s} {1:4s} {2:3s} {3:>4s} ' \ + '{4:8.3f}{5:8.3f}{6:8.3f} 1.00 0.00' \ ' {7:>2s}\n'.format(atidx, - at.uname[:4], sp.res, molidx, - self.x[i], self.y[i], self.z[i], - atomic_symbol(at.name))) + at.uname[:4], sp.res, molidx, + self.x[i], self.y[i], self.z[i], + atomic_symbol(at.name))) j += 1 i += 1 nmol += 1 @@ -1945,7 +1949,6 @@ class system(object): f.write('END\n') - def checkdupresidues(self): '''check if residue names are unique''' residues = [] @@ -1955,7 +1958,6 @@ class system(object): else: raise RuntimeError('duplicate residues ' + sp.res) - def writexml(self, mix='g', allpairs=False): self.checkdupresidues() @@ -2007,7 +2009,7 @@ class system(object): bond.set('class2', bdt.jatp) bond.set('length', f'{bdt.par[0] / 10:.5f}') bond.set('k', f'{bdt.par[1] * 100:.1f}') - + if nangle: angleforce = ET.SubElement(root, 'HarmonicAngleForce') for ant in self.antype: @@ -2015,7 +2017,7 @@ class system(object): angle.set('class1', ant.iatp) angle.set('class2', ant.jatp) angle.set('class3', ant.katp) - angle.set('angle', f'{ant.par[0] * math.pi/180:.5f}') + angle.set('angle', f'{ant.par[0] * math.pi / 180:.5f}') angle.set('k', f'{ant.par[1]:.2f}') if ndihed: @@ -2191,7 +2193,7 @@ class system(object): angle.set('class1', tp[0]) angle.set('class2', tp[1]) angle.set('class3', tp[2]) - angle.set('angle', f'{an.par[0] * math.pi/180:.5f}') + angle.set('angle', f'{an.par[0] * math.pi / 180:.5f}') angle.set('k', f'{an.par[1]:.2f}') if ndihed: @@ -2311,7 +2313,6 @@ class system(object): self.writepdb() - def writecharmm(self, mix='g', allpairs=False): '''use non-bonded types as class, same as in writexml()''' @@ -2351,18 +2352,18 @@ class system(object): else: f.write('NONBONDED nbxmod 5 e14fac 0.5\n') - f.write('!atom ignored epsilon Rmin/2 ignored eps,1-4 '\ + f.write('!atom ignored epsilon Rmin/2 ignored eps,1-4 ' \ 'Rmin/2,1-4\n') types = [] for sp in self.spec: for at in sp.atom: if at.name not in types: types.append(at.name) - rmin_2 = (at.par[0] / 2.0) * 2.0**(1.0/6.0) - f.write('{:5s} 0.0 {:9.5f} {:9.5f} 0.0 '\ - '{:9.5f} {:9.5f}\n'.format(at.name, - -at.par[1] / kCal, rmin_2, - -at.par[1] / (2 * kCal), rmin_2)) + rmin_2 = (at.par[0] / 2.0) * 2.0 ** (1.0 / 6.0) + f.write('{:5s} 0.0 {:9.5f} {:9.5f} 0.0 ' \ + '{:9.5f} {:9.5f}\n'.format(at.name, + -at.par[1] / kCal, rmin_2, + -at.par[1] / (2 * kCal), rmin_2)) f.write('\n') if allpairs or mix == 'g': @@ -2376,11 +2377,11 @@ class system(object): ji = (nb.j, nb.i) if ij not in pairs and ji not in pairs: pairs.append(ij) - rmin = nb.par[0] * 2.0**(1.0/6.0) - f.write('{:5s} {:5s} {:9.5f} {:9.5f} {:9.5f} '\ - '{:9.5f}\n'.format(nb.i, nb.j, - -nb.par[1] / kCal, rmin, - -nb.par[1] / (2 * kCal), rmin)) + rmin = nb.par[0] * 2.0 ** (1.0 / 6.0) + f.write('{:5s} {:5s} {:9.5f} {:9.5f} {:9.5f} ' \ + '{:9.5f}\n'.format(nb.i, nb.j, + -nb.par[1] / kCal, rmin, + -nb.par[1] / (2 * kCal), rmin)) f.write('\n') f.write('BONDS\n') @@ -2425,13 +2426,13 @@ class system(object): zero = False kchi = dh.par[i] / (2.0 * kCal) delta = (i % 2) * 180.0 # 180 on V2 (i=1) and V4 (i=3) - f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}'\ - ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], - kchi, i + 1, delta)) + f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}' \ + ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], + kchi, i + 1, delta)) if zero: - f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}'\ - ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], - 0.0, 1, 0.0)) + f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}' \ + ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], + 0.0, 1, 0.0)) f.write('\n') f.write('IMPROPER\n') f.write('!ai aj ak al kchi n delta\n') @@ -2448,27 +2449,26 @@ class system(object): zero = False kchi = di.par[i] / (2.0 * kCal) delta = (i % 2) * 180.0 - f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}'\ - ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], - kchi, i + 1, delta)) + f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}' \ + ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], + kchi, i + 1, delta)) if zero: - f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}'\ - ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], - 0.0, 1, 0.0)) + f.write('{:5s} {:5s} {:5s} {:5s} {:7.3f} {:1d}' \ + ' {:8.2f}\n'.format(tp[0], tp[1], tp[2], tp[3], + 0.0, 1, 0.0)) f.write('\n') f.write('END\n') self.writepsf() self.writepdb() - def writegmx(self, mix='g'): self.checkdupresidues() with open('field.top', 'w') as f: f.write('! created by fftool; mix = {}\n\n'.format(mix)) - + f.write('[ defaults ]\n') if mix == 'g': comb = 3 @@ -2476,15 +2476,15 @@ class system(object): comb = 2 f.write('; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ\n') f.write(f' 1 {comb:1d} yes 0.5 0.5\n\n') - + f.write('[ atomtypes ]\n') - f.write('; name at.nr mass charge ptype '\ + f.write('; name at.nr mass charge ptype ' \ 'sigma epsilon\n') for att in self.attype: - f.write('{:4s} {:2d} {:8.4f} {:8.4f} A '\ + f.write('{:4s} {:2d} {:8.4f} {:8.4f} A ' \ '{:12.5e} {:12.5e}\n'.format(att.name, - atomic_number(att.name), - att.m, att.q, att.par[0]/10., att.par[1])) + atomic_number(att.name), + att.m, att.q, att.par[0] / 10., att.par[1])) f.write('\n') for sp in self.spec: @@ -2496,9 +2496,9 @@ class system(object): f.write('; nr type resnr residu atom cgnr charge\n') i = 1 for at in sp.atom: - f.write('{:5d} {:4s} {:5d} {:5s} {:5s} {:4d}'\ + f.write('{:5d} {:4s} {:5d} {:5s} {:5s} {:4d}' \ ' {:10.6f}\n'.format(i, at.name, 1, - sp.res, at.uname, i, at.q)) + sp.res, at.uname, i, at.q)) i += 1 f.write('\n') @@ -2506,17 +2506,17 @@ class system(object): f.write('; ai aj func b0 kb\n') for bd in sp.bond: if bd.pot != 'cons': - f.write('{:5d} {:5d} {:2d} {:9.5f} {:9.1f}\n'\ + f.write('{:5d} {:5d} {:2d} {:9.5f} {:9.1f}\n' \ .format(bd.i + 1, bd.j + 1, 1, - bd.par[0]/10.0, bd.par[1]*100.0)) + bd.par[0] / 10.0, bd.par[1] * 100.0)) f.write('\n') f.write('[ constraints ]\n') f.write('; ai aj func b0\n') for bd in sp.bond: if bd.pot == 'cons': - f.write('{:5d} {:5d} {:2d} {:9.5f}\n'\ - .format(bd.i + 1, bd.j + 1, 1, bd.par[0]/10.0)) + f.write('{:5d} {:5d} {:2d} {:9.5f}\n' \ + .format(bd.i + 1, bd.j + 1, 1, bd.par[0] / 10.0)) f.write('\n') # 1-4 exclusion list built from bonds instead of dihedrals @@ -2538,7 +2538,7 @@ class system(object): pairs14_set.add(tuple(sorted([a1, a4]))) # remove 1-2 and 1-3 pairs if there are 4- or 5-member rings pairs14 = tuple(sorted(pairs14_set - - pairs12_set.union(pairs13_set))) + pairs12_set.union(pairs13_set))) f.write('[ pairs ]\n') f.write('; ai aj func\n') @@ -2549,23 +2549,23 @@ class system(object): f.write('[ angles ]\n') f.write('; ai aj ak func th0 cth\n') for an in sp.angle: - f.write('{:5d} {:5d} {:5d} {:2d} {:9.3f} {:9.3f}\n'\ - .format(an.i + 1, an.j + 1, an.k + 1, 1, - an.par[0], an.par[1])) + f.write('{:5d} {:5d} {:5d} {:2d} {:9.3f} {:9.3f}\n' \ + .format(an.i + 1, an.j + 1, an.k + 1, 1, + an.par[0], an.par[1])) f.write('\n') f.write('[ dihedrals ]\n') f.write('; ai aj ak al func coefficients\n') for dh in sp.dihed: f.write('{0:5d} {1:5d} {2:5d} {3:5d} {4:2d} ' - '{5:9.5f} {6:9.5f} {7:9.5f} {8:9.5f}\n'\ - .format(dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, 5, - dh.par[0], dh.par[1], dh.par[2], dh.par[3])) + '{5:9.5f} {6:9.5f} {7:9.5f} {8:9.5f}\n' \ + .format(dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, 5, + dh.par[0], dh.par[1], dh.par[2], dh.par[3])) for di in sp.dimpr: f.write('{0:5d} {1:5d} {2:5d} {3:5d} {4:2d} ' - '{5:9.5f} {6:9.5f} {7:9.5f} {8:9.5f}\n'\ - .format(di.i + 1, di.j + 1, di.k + 1, di.l + 1, 5, - di.par[0], di.par[1], di.par[2], di.par[3])) + '{5:9.5f} {6:9.5f} {7:9.5f} {8:9.5f}\n' \ + .format(di.i + 1, di.j + 1, di.k + 1, di.l + 1, 5, + di.par[0], di.par[1], di.par[2], di.par[3])) f.write('\n') f.write('[ system ]\n') @@ -2577,49 +2577,237 @@ class system(object): self.writepdb() - with open('run.mdp', 'w') as f: - f.write('integrator = sd; md\n') - f.write('dt = 0.001\n') - f.write('nsteps = 10000\n\n') - - f.write('nstlog = 1000\n') - f.write('nstxout-compressed = 1000\n\n') - - f.write('cutoff-scheme = Verlet\n') - f.write('rlist = 1.2\n') - f.write('pbc = xyz\n\n') - - f.write('coulombtype = PME\n') - f.write('rcoulomb = 1.2\n') - f.write('ewald-rtol = 1.0e-5\n') - f.write('vdwtype = Cut-off\n') - f.write('rvdw = 1.2\n') - f.write('DispCorr = EnerPres\n\n') - - f.write('tcoupl = no; V-rescale\n') + with open('em.mdp', 'w') as f: + f.write('; minim.mdp - used as input into grompp to generate em.tpr\n') + f.write('; Parameters for energy minimization\n\n') + f.write('title = Minimization ; 标题\n') + f.write('define = -DFLEXIBLE ; 如果需要，定义某些预处理变量\n\n') + + f.write('integrator = steep ; 使用最速下降法进行能量极小化\n') + f.write('emtol = 1000.0 ; 停止极小化的能量容差(kJ/mol/nm)\n') + f.write('emstep = 0.01 ; 极小化步长\n') + f.write('nsteps = 50000 ; 最大步数\n\n') + + f.write('n; 电荷和范德华力参数\n') + f.write('nstlist = 1 ; 更新邻居列表的频率\n') + f.write('cutoff-scheme = Verlet ; 截断方案\n') + f.write('ns_type = grid ; 使用格点搜索邻居\n') + f.write('rlist = 1.0 ; 截断半径，单位是纳米\n') + f.write('coulombtype = PME ; 库仑相互作用处理方法\n') + f.write('rcoulomb = 1.0 ; 库仑截断半径\n') + f.write('rvdw = 1.0 ; 范德华截断半径\n\n') + + f.write('; 输出控制\n') + f.write('energygrps = System ; 定义能量组\n') + + with open('npt-gas.mdp', 'w') as f: + f.write('; RUN CONTROL PARAMETERS =\n\n') + + f.write('integrator = md ; md intergrator\n') + f.write('tinit = 0 ; starting time for run\n') + f.write('dt = 0.001 ; time step for intergration\n') + f.write('nsteps = 10000000 ; max number of steps to intergrate\n') + f.write('comm-mode = angular ; Remove center of mass translation\n\n') + + f.write('; OUTPUT CONTROL OPTIONS =\n') + f.write('nstxout = 25000 ; [steps] freq to write coordinates to trajectory\n') + f.write('nstvout = 25000 ; [steps] freq to write velocities to trajectory\n') + f.write('nstfout = 25000 ; [steps] freq to write forces to trajectory\n') + f.write('nstlog = 2000 ; [steps] freq to write energies to log file\n') + f.write('nstenergy = 10000 ; group(s) to write to energy file\n\n') + + f.write('; NEIGHBORSEARCHING PARAMETERS =\n') + f.write('cutoff-scheme = group ; Generate a pair list for groups of atoms\n') + f.write('nstlist = 0 ; [steps] freq to update neighbor list\n') + f.write('ns_type = simple ; method of updating neighbor list\n') + f.write('pbc = no ; periodic boundary conditions in all directions\n') + f.write('rlist = 0 ; Cut-off distance for the short-range neighbor list.\n\n') + + f.write('; OPTIONS FOR ELECTROSTATICS AND VDW =\n') + f.write('coulombtype = cut-off ; Particle-Mesh Ewald electrostatics\n') + f.write('rcoulomb = 0 ; [nm] distance for Coulomb cut-off\n') + f.write( + 'vdw_type = cut-off ; Twin range cut-offs with neighbor list cut-off rlist and VdW cut-off rvdw, where rvdw = rlist.\n') + f.write('rvdw = 0 ; [nm] distance for LJ cut-off\n') + f.write('fourierspacing = 0.15 ; [nm] grid spacing for FFT grid when using PME\n') + f.write('pme_order = 4 ; interpolation order for PME, 4 = cubic\n') + f.write( + 'ewald_rtol = 1e-05 ; relative strength of Ewald-shifted potential at rcoulomb\n\n') + + f.write('; OPTIONS FOR WEAK COUPLING ALGORITHMS =\n\n') + + f.write('; Temperature coupling\n') + f.write('tcoupl = V-rescale\n') f.write('tc-grps = System\n') - f.write('tau-t = 1.0; 0.1\n') - f.write('ref-t = 300.0\n\n') - - f.write('pcoupl = Berendsen; Parrinello-Rahman\n') - f.write('pcoupltype = isotropic\n') - f.write('tau-p = 0.5; 5.0\n') - f.write('ref-p = 1.0\n') + f.write('tau_t = 1.0\n') + f.write('ref_t = 298.0\n\n') + + f.write('; Pressure coupling\n') + f.write(';Pcoupl = berendsen\n') + f.write(';Pcoupltype = isotropic\n') + f.write(';tau_p = 1.0\n') + f.write(';compressibility = 4.5e-5\n') + f.write(';ref_p = 1.01325 ; bar\n\n') + + f.write('; GENERATE VELOCITIES FOR STARTUP RUN =\n') + f.write('gen_vel = yes\n') + f.write('gen_temp = 298.0\n') + f.write('gen_seed = 473529\n\n') + + f.write('; OPTIONS FOR BONDS =\n') + f.write('constraints = hbonds\n') + f.write('constraint_algorithm = lincs\n') + f.write('unconstrained_start = no\n') + f.write('shake_tol = 0.00001\n') + f.write('lincs_order = 4\n') + f.write('lincs_warnangle = 30\n') + f.write('morse = no\n') + f.write('lincs_iter = 2\n') + + with open('npt.mdp', 'w') as f: + f.write('; RUN CONTROL PARAMETERS =\n\n') + + f.write('integrator = md ; md integrator\n') + f.write('tinit = 5000 ; [ps] starting time for run\n') + f.write('dt = 0.001 ; [ps] time step for integration\n') + f.write('nsteps = 40000000 ; maximum number of steps to integrate\n') + f.write('comm-mode = Linear ; Remove center of mass translation\n\n') + + f.write('; OUTPUT CONTROL OPTIONS =\n') + f.write('nstxout = 25000 ; [steps] freq to write coordinates to trajectory\n') + f.write('nstvout = 25000 ; [steps] freq to write velocities to trajectory\n') + f.write('nstfout = 25000 ; [steps] freq to write forces to trajectory\n') + f.write('nstlog = 2000 ; [steps] freq to write energies to log file\n') + f.write('nstenergy = 10000 ; group(s) to write to energy file\n') + f.write('nstxout-compressed = 10000 ; freq to write coordinates to xtc trajectory\n\n') + + f.write('; NEIGHBORSEARCHING PARAMETERS =\n') + f.write( + 'cutoff-scheme = verlet ; This option has an explicit, exact cut-off at rvdw=rcoulomb.\n') + f.write('nstlist = 20 ; [steps] freq to update neighbor list\n') + f.write('ns_type = grid ; method of updating neighbor list\n') + f.write('pbc = xyz ; periodic boundary conditions in all directions\n') + f.write('rlist = 1.2 ; [nm] cut-off distance for the short-range neighbor list\n') + f.write( + 'verlet-buffer-tolerance = 0.005 ; sets the maximum allowed error for pair interactions per particle. Indirectly sets rlist\n\n') + + f.write('; OPTIONS FOR ELECTROSTATICS AND VDW =\n') + f.write('coulombtype = PME ; Particle-Mesh Ewald electrostatics\n') + f.write('rcoulomb = 1.2 ; [nm] distance for Coulomb cut-off\n') + f.write('vdw_type = PME ; twin-range cut-off with rlist where rvdw >= rlist\n') + f.write('rvdw = 1.2 ; [nm] distance for LJ cut-off\n') + f.write('fourierspacing = 0.15 ; [nm] grid spacing for FFT grid when using PME\n') + f.write('pme_order = 4 ; interpolation order for PME, 4 = cubic\n') + f.write( + 'ewald_rtol = 1e-05 ; relative strength of Ewald-shifted potential at rcoulomb\n\n') + + f.write('; OPTIONS FOR WEAK COUPLING ALGORITHMS =\n') + f.write('tcoupl = v-rescale ; temperature coupling method\n') + f.write('tc-grps = System ; groups to couple seperately to temperature bath\n') + f.write('tau_t = 1.0 ; [ps] time constant for coupling\n') + f.write('ref_t = 298.15 ; reference temperature for coupling\n') + f.write('Pcoupl = Berendsen ; pressure coupling method\n') + f.write('Pcoupltype = isotropic ; pressure coupling in x-y-z directions\n') + f.write('tau_p = 1.0 ; [ps] time constant for coupling\n') + f.write('compressibility = 4.5e-5 ; [bar^-1] compressibility\n') + f.write('ref_p = 1.0 ; bar ; reference pressure for coupling\n\n') + + f.write('; GENERATE VELOCITIES FOR STARTUP RUN =\n') + f.write('gen_vel = no ; velocity generation turned on\n\n') + + f.write('; OPTIONS FOR BONDS =\n') + f.write('constraints = hbonds\n') + f.write('constraint_algorithm = lincs\n') + f.write('unconstrained_start = no\n') + f.write('shake_tol = 0.00001\n') + f.write('lincs_order = 4\n') + f.write('lincs_warnangle = 30\n') + f.write('morse = no\n') + f.write('lincs_iter = 2\n\n') + + with open('vis.mdp', 'w') as f: + f.write('; minim.mdp - used as input into grompp to generate em.tpr\n') + f.write('; Parameters for energy minimization\n\n') + f.write('title = Minimization ; 标题\n') + f.write('define = -DFLEXIBLE ; 如果需要，定义某些预处理变量\n\n') + + f.write('; RUN CONTROL PARAMETERS =\n\n') + f.write('integrator = md ; md integrator\n') + f.write('tinit = 5000 ; [ps] starting time for run\n') + f.write('dt = 0.001 ; [ps] time step for integration\n') + f.write('nsteps = 10000000 ; maximum number of steps to integrate\n') + f.write('comm-mode = Linear ; Remove center of mass translation\n\n') + + f.write('; OUTPUT CONTROL OPTIONS =\n') + f.write('nstxout = 1\n') + f.write('nstvout = 10\n') + f.write('nstenergy = 1\n') + f.write('nstlog = 10\n') + f.write('nstcalcenergy = 1\n\n') + + f.write('; NEIGHBORSEARCHING PARAMETERS =\n') + f.write('cutoff-scheme = verlet ; explicit cut-off\n') + f.write('nstlist = 20 ; freq to update neighbor list\n') + f.write('ns_type = grid ; method of updating neighbor list\n') + f.write('pbc = xyz ; periodic boundary conditions\n') + f.write('rlist = 1.2 ; cut-off distance for neighbor list\n') + f.write('verlet-buffer-tolerance = 0.005 ; error for pair interactions\n\n') + + f.write('; OPTIONS FOR ELECTROSTATICS AND VDW =\n') + f.write('coulombtype = PME ; Particle-Mesh Ewald electrostatics\n') + f.write('rcoulomb = 1.2 ; distance for Coulomb cut-off\n') + f.write('vdw_type = PME ; twin-range cut-off\n') + f.write('rvdw = 1.2 ; distance for LJ cut-off\n') + f.write('fourierspacing = 0.15 ; grid spacing for FFT\n') + f.write('pme_order = 4 ; interpolation order for PME\n') + f.write('ewald_rtol = 1e-05 ; relative strength of Ewald-shifted potential\n') + f.write('cos_acceleration = 0.04 ; amplitude for calculating viscosity\n\n') + + f.write('; OPTIONS FOR WEAK COUPLING ALGORITHMS\n') + f.write('; Temperature coupling\n') + f.write('Tcoupl = nose-hoover\n') + f.write('nsttcouple = -1\n') + f.write('nh-chain-length = 1\n') + f.write('; Groups to couple separately\n') + f.write('tc-grps = System\n') + f.write('; Time constant and reference temperature\n') + f.write('tau_t = 0.5\n') + f.write('ref_t = 298.15\n') + f.write('; Pressure coupling\n') + f.write('Pcoupl = no\n') + f.write('Pcoupltype = isotropic\n') + f.write('; Time constant, compressibility and reference P\n') + f.write('tau_p = 0.5\n') f.write('compressibility = 4.5e-5\n') + f.write('ref_p = 1.0\n') + f.write('refcoord_scaling = com\n\n') + + f.write('; GENERATE VELOCITIES FOR STARTUP RUN =\n') + f.write('gen_vel = no ; velocity generation turned on\n\n') + + f.write('; OPTIONS FOR BONDS =\n') + f.write('constraints = hbonds\n') + f.write('constraint_algorithm = lincs\n') + f.write('unconstrained_start = no\n') + f.write('shake_tol = 0.00001\n') + f.write('lincs_order = 4\n') + f.write('lincs_warnangle = 30\n') + f.write('morse = no\n') + f.write('lincs_iter = 2\n') + + with open('sub_gromacs.sh', 'w') as f: + f.write("#!/bin/bash\n") + f.write("#SBATCH -J gromacs\n") + f.write("#SBATCH -N 1\n") + f.write("#SBATCH -n 64\n\n") + f.write("source /home/tanshendong/soft/GROMACS/5.0.7/bin/GMXRC\n") + f.write("gmx mdrun -v -deffnm npt\n") - f.write('gen-vel = yes\n') - f.write('gen-temp = 300\n') - f.write('gen-seed = -1\n\n') - - f.write('constraints = h-bonds\n') - f.write('constraint-algorithm = LINCS\n') - f.write('continuation = no\n\n') - def writedlp(self, cos4=False): with open('FIELD', 'w') as f: f.write('created by fftool\n') f.write('units kJ\n\n') - + f.write('molecular types {:d}\n'.format(len(self.spec))) for sp in self.spec: f.write('{0}\n'.format(sp.name)) @@ -2627,63 +2815,63 @@ class system(object): f.write('atoms {:d}\n'.format(len(sp.atom))) for at in sp.atom: f.write('{:5s} {:8.4f} {:6.3f} 1 # {}\n'.format( - at.name, at.m, at.q, at.type)) + at.name, at.m, at.q, at.type)) ncons = 0 - for bd in sp.bond: + for bd in sp.bond: if bd.pot == 'cons': ncons += 1 f.write('constraints {:d}\n'.format(ncons)) for bd in sp.bond: if bd.pot == 'cons': f.write('{:4d} {:4d} {:6.3f} # {}\n'.format( - bd.i + 1, bd.j + 1, bd.par[0], bd.name)) + bd.i + 1, bd.j + 1, bd.par[0], bd.name)) f.write('bonds {:d}\n'.format(len(sp.bond) - ncons)) for bd in sp.bond: if bd.pot != 'cons': f.write('{0:4s} {1:4d} {2:4d} {3:7.1f} {4:6.3f} ' '# {5}\n'.format(bd.pot, bd.i + 1, bd.j + 1, - bd.par[1], bd.par[0], bd.name)) + bd.par[1], bd.par[0], bd.name)) f.write('angles {:d}\n'.format(len(sp.angle))) for an in sp.angle: f.write('{0:4s} {1:4d} {2:4d} {3:4d} {4:7.2f} {5:7.2f} ' '# {6}\n'.format(an.pot, an.i + 1, an.j + 1, - an.k + 1, an.par[1], an.par[0], an.name)) + an.k + 1, an.par[1], an.par[0], an.name)) f.write('dihedrals {:d}\n'.format(len(sp.dihed) + - len(sp.dimpr))) + len(sp.dimpr))) for dh in sp.dihed: if cos4: pot = 'cos4' f.write('{0:4s} {1:4d} {2:4d} {3:4d} {4:4d} ' '{5:9.4f} {6:9.4f} {7:9.4f} {8:9.4f} ' '{9:6.3f} {10:6.3f} # {11}\n'.format(pot, - dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, - dh.par[0], dh.par[1], dh.par[2], dh.par[3], - 0.5, 0.5, dh.name)) + dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, + dh.par[0], dh.par[1], dh.par[2], dh.par[3], + 0.5, 0.5, dh.name)) else: pot = 'cos3' f.write('{0:4s} {1:4d} {2:4d} {3:4d} {4:4d} ' '{5:9.4f} {6:9.4f} {7:9.4f} ' '{8:6.3f} {9:6.3f} # {10}\n'.format(pot, - dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, - dh.par[0], dh.par[1], dh.par[2], - 0.5, 0.5, dh.name)) + dh.i + 1, dh.j + 1, dh.k + 1, dh.l + 1, + dh.par[0], dh.par[1], dh.par[2], + 0.5, 0.5, dh.name)) for di in sp.dimpr: if cos4: pot = 'cos4' f.write('{0:4s} {1:4d} {2:4d} {3:4d} {4:4d} ' '{5:9.4f} {6:9.4f} {7:9.4f} {8:9.4f} ' '{9:6.3f} {10:6.3f} # {11}\n'.format(pot, - di.i + 1, di.j + 1, di.k + 1, di.l + 1, - di.par[0], di.par[1], di.par[2], di.par[3], - 0.5, 0.5, di.name)) + di.i + 1, di.j + 1, di.k + 1, di.l + 1, + di.par[0], di.par[1], di.par[2], di.par[3], + 0.5, 0.5, di.name)) else: pot = 'cos3' f.write('{0:4s} {1:4d} {2:4d} {3:4d} {4:4d} ' '{5:9.4f} {6:9.4f} {7:9.4f} ' '{8:6.3f} {9:6.3f} # {10}\n'.format(pot, - di.i + 1, di.j + 1, di.k + 1, di.l + 1, - di.par[0], di.par[1], di.par[2], - 0.5, 0.5, di.name)) + di.i + 1, di.j + 1, di.k + 1, di.l + 1, + di.par[0], di.par[1], di.par[2], + 0.5, 0.5, di.name)) f.write('finish\n') f.write('vdw {:d}\n'.format(len(self.vdw))) @@ -2691,7 +2879,7 @@ class system(object): if nb.pot == 'lj': f.write('{0:5s} {1:5s} {2:>4s} {3:10.6f} ' '{4:8.4f}\n'.format(nb.i, nb.j, nb.pot, - nb.par[1], nb.par[0])) + nb.par[1], nb.par[0])) f.write('close\n') with open('CONFIG', 'w') as f: @@ -2704,19 +2892,19 @@ class system(object): imcon = 2 f.write(' {:9d} {:9d} {:9d}\n'.format(0, imcon, self.natom)) f.write(' {:19.9f} {:19.9f} {:19.9f}\n'.format(self.box.lx, - 0.0, 0.0)) + 0.0, 0.0)) f.write(' {:19.9f} {:19.9f} {:19.9f}\n'.format(self.box.xy, - self.box.ly, 0.0)) + self.box.ly, 0.0)) f.write(' {:19.9f} {:19.9f} {:19.9f}\n'.format(self.box.xz, - self.box.yz, self.box.lz)) + self.box.yz, self.box.lz)) i = 0 for sp in self.spec: for im in range(sp.nmol): for at in sp.atom: f.write('{:8s} {:9d}\n'.format(at.name, i + 1)) - f.write(' {:19.9f} {:19.9f} {:19.9f}\n'\ - .format(self.x[i], self.y[i], self.z[i])) + f.write(' {:19.9f} {:19.9f} {:19.9f}\n' \ + .format(self.x[i], self.y[i], self.z[i])) i += 1 def writepsf(self): @@ -2740,8 +2928,8 @@ class system(object): for at in sp.atom: f.write('{0:8d} S {1:<4d} {2:>8s} {3:4s} {4:4s} ' '{5:10.6f} {6:13.4f} {7:11d}\n'.format( - i + 1, nmol + 1, sp.name[:8], at.uname, at.type, - at.q, at.m, 0)) + i + 1, nmol + 1, sp.name[:8], at.uname, at.type, + at.q, at.m, 0)) i += 1 nmol += 1 @@ -2767,7 +2955,7 @@ class system(object): for im in range(sp.nmol): for an in sp.angle: f.write(' {:7d} {:7d} {:7d}'.format(an.i + shift, - an.j + shift, an.k + shift)) + an.j + shift, an.k + shift)) if (i % 3) == 0: f.write('\n') i += 1 @@ -2782,8 +2970,8 @@ class system(object): for im in range(sp.nmol): for dh in sp.dihed: f.write(' {:7d} {:7d} {:7d} {:7d}'.format( - dh.i + shift, dh.j + shift, dh.k + shift, - dh.l + shift)) + dh.i + shift, dh.j + shift, dh.k + shift, + dh.l + shift)) if (i % 2) == 0: f.write('\n') i += 1 @@ -2793,13 +2981,13 @@ class system(object): f.write('\n{:8d} !NIMPHI: impropers\n'.format(ndimpr)) i = shift = 1 - for sp in self.spec: + for sp in self.spec: natom = len(sp.atom) for im in range(sp.nmol): for di in sp.dimpr: f.write(' {:7d} {:7d} {:7d} {:7d}'.format( - di.i + shift, di.j + shift, di.k + shift, - di.l + shift)) + di.i + shift, di.j + shift, di.k + shift, + di.l + shift)) if (i % 2) == 0: f.write('\n') i += 1 @@ -2808,87 +2996,91 @@ class system(object): f.write('\n') f.write('\n') - + + # -------------------------------------- def main(): parser = argparse.ArgumentParser( - description = 'Generate files with force-field and atomic '\ - 'coordinates for molecular dynamics, from molecule description files '\ - 'in z-matrix, MDL mol, PDB or xyz formats, and a force field file. '\ - 'Creates a pack.inp file for Packmol to place molecules in the '\ - 'simulation box. Then rerun selecting an option to create input '\ - 'files for different MD codes. '\ - 'The name of a file with force field parameters can be supplied: '\ - 'i) on a line at the end of the .zmat file, '\ - 'ii) on the 3rd line of the .mol file, or on the 1st after the '\ - 'molecule name, '\ - 'iii) after the molecule name in a COMPND record in the .pdb file, '\ - 'iv) on the 2nd line of the .xyz file after the molecule name.') - parser.add_argument('-b', '--box', default = '', help = 'box length in A '\ - '(cubic), for non-cubic boxes supply ' - 'a,b,c[,alpha,beta,gamma] default box '\ - 'is orthogonal (alpha = beta = gamma = 90.0)') - parser.add_argument('-r', '--rho', type=float, default = 0.0, - help = 'density in mol/L') - parser.add_argument('-c', '--center', action = 'store_true', - help = 'center box on origin') - parser.add_argument('-t', '--tol', type=float, default = 2.5, - help = 'tolerance for Packmol (default: 2.5)') - parser.add_argument('-m', '--mix', default = 'g', - help = '[a]rithmetic or [g]eometric sigma_ij '\ - '(default: g)') - parser.add_argument('-l', '--lammps', action = 'store_true', - help = 'create LAMMPS files in.lmp data.lmp '\ - '(needs simbox.xyz created by Packmol)') - parser.add_argument('-a', '--allpairs', action = 'store_true', - help = 'write all I-J pairs to LAMMPS files') - parser.add_argument('-u', '--units', default = 'r', - help = 'LAMMPS units [r]eal or [m]etal (default: r)') - parser.add_argument('-p', '--pbc', default = '', - help = 'connect bonds across periodic boundaries in '\ - 'x, xy, xyz, etc. (default: none)') - parser.add_argument('-x', '--xml', action = 'store_true', - help = 'create OpenMM files .xml .pdb '\ - '(needs simbox.xyz created by Packmol)') + description='Generate files with force-field and atomic ' \ + 'coordinates for molecular dynamics, from molecule description files ' \ + 'in z-matrix, MDL mol, PDB or xyz formats, and a force field file. ' \ + 'Creates a pack.inp file for Packmol to place molecules in the ' \ + 'simulation box. Then rerun selecting an option to create input ' \ + 'files for different MD codes. ' \ + 'The name of a file with force field parameters can be supplied: ' \ + 'i) on a line at the end of the .zmat file, ' \ + 'ii) on the 3rd line of the .mol file, or on the 1st after the ' \ + 'molecule name, ' \ + 'iii) after the molecule name in a COMPND record in the .pdb file, ' \ + 'iv) on the 2nd line of the .xyz file after the molecule name.') + parser.add_argument('-b', '--box', default='', help='box length in A ' \ + '(cubic), for non-cubic boxes supply ' + 'a,b,c[,alpha,beta,gamma] default box ' \ + 'is orthogonal (alpha = beta = gamma = 90.0)') + parser.add_argument('-r', '--rho', type=float, default=0.0, + help='density in mol/L') + parser.add_argument('-c', '--center', action='store_true', + help='center box on origin') + parser.add_argument('-t', '--tol', type=float, default=2.5, + help='tolerance for Packmol (default: 2.5)') + parser.add_argument('-m', '--mix', default='g', + help='[a]rithmetic or [g]eometric sigma_ij ' \ + '(default: g)') + parser.add_argument('-l', '--lammps', action='store_true', + help='create LAMMPS files in.lmp data.lmp ' \ + '(needs simbox.xyz created by Packmol)') + parser.add_argument('-a', '--allpairs', action='store_true', + help='write all I-J pairs to LAMMPS files') + parser.add_argument('-u', '--units', default='r', + help='LAMMPS units [r]eal or [m]etal (default: r)') + parser.add_argument('-p', '--pbc', default='', + help='connect bonds across periodic boundaries in ' \ + 'x, xy, xyz, etc. (default: none)') + parser.add_argument('-x', '--xml', action='store_true', + help='create OpenMM files .xml .pdb ' \ + '(needs simbox.xyz created by Packmol)') parser.add_argument('--types', action='store_true', help='unique atom types for non-bonded pairs in xml') - parser.add_argument('--charmm', action = 'store_true', - help = 'create CHARMM files .str .psf .pdb '\ - '(needs simbox.xyz created by Packmol)') - parser.add_argument('-g', '--gmx', action = 'store_true', - help = 'create GROMACS files .top .gro .pdb '\ - '(needs simbox.xyz created by Packmol)') - parser.add_argument('-d', '--dlpoly', action = 'store_true', - help = 'create DLPOLY files FIELD CONFIG '\ - '(needs simbox.xyz created by Packmol)') - parser.add_argument('--cos4', action = 'store_true', - help = 'use cos4 dihedrals in DLPOLY FIELD') + parser.add_argument('--charmm', action='store_true', + help='create CHARMM files .str .psf .pdb ' \ + '(needs simbox.xyz created by Packmol)') + parser.add_argument('-g', '--gmx', action='store_true', + help='create GROMACS files .top .gro .pdb ' \ + '(needs simbox.xyz created by Packmol)') + parser.add_argument('-d', '--dlpoly', action='store_true', + help='create DLPOLY files FIELD CONFIG ' \ + '(needs simbox.xyz created by Packmol)') + parser.add_argument('--cos4', action='store_true', + help='use cos4 dihedrals in DLPOLY FIELD') parser.add_argument('infiles', nargs='+', - help = 'n1 infile1 [n2 infile2 ...], '\ - 'where n_i are the numbers of molecules defined in '\ - 'infile_i. Use extension .zmat, .mol, .pdb or .xyz') + help='n1 infile1 [n2 infile2 ...], ' \ + 'where n_i are the numbers of molecules defined in ' \ + 'infile_i. Use extension .zmat, .mol, .pdb or .xyz') + parser.add_argument('-o', '--output', default='simbox.xyz', + help='custom output filename for Packmol') + args = parser.parse_args() if len(args.infiles) == 1: nmols = [1] files = args.infiles else: - nmols = args.infiles[::2] # even elements are numbers of molecules + nmols = args.infiles[::2] # even elements are numbers of molecules files = args.infiles[1::2] # odd elements are molecule files nmol = sum(int(n) for n in nmols) if args.box and args.rho != 0.0: raise RuntimeError('supply density or box dimensions, not both') - + if args.box: tok = args.box.split(',') if len(tok) == 1: a = b = c = float(tok[0]) alpha = beta = gamma = 90.0 elif len(tok) == 3: - a, b, c = [ float(t) for t in tok ] + a, b, c = [float(t) for t in tok] alpha = beta = gamma = 90.0 elif len(tok) == 6: a = float(tok[0]) @@ -2900,7 +3092,7 @@ def main(): else: raise ValueError('wrong box dimensions and angles') elif args.rho != 0.0: - a = b = c = math.pow(nmol / (args.rho * 6.022e+23 * 1.0e-27), 1./3.) + a = b = c = math.pow(nmol / (args.rho * 6.022e+23 * 1.0e-27), 1. / 3.) alpha = beta = gamma = 90.0 else: raise RuntimeError('density or box dimensions need to be supplied') @@ -2909,7 +3101,7 @@ def main(): rho = nmol / (box.vol * 1.0e-27 * 6.022e+23) print('density {:.3f} mol/L volume {:.1f} A^3'.format(rho, box.vol)) - print('molecule_file species nmol force_field '\ + print('molecule_file species nmol force_field ' \ 'nbond source charge') connect = True spec = [] @@ -2918,15 +3110,15 @@ def main(): spec.append(mol(zfile, connect, box)) spec[i].nmol = int(nmols[i]) spec[i].writexyz() - print(' {:16s} {:16s} {:5d} {:16s} {:5d} {:5s} {:+8.4f}'\ - .format(zfile, spec[i].name, spec[i].nmol, spec[i].ffile, - spec[i].nbond, spec[i].topol, spec[i].charge())) + print(' {:16s} {:16s} {:5d} {:16s} {:5d} {:5s} {:+8.4f}' \ + .format(zfile, spec[i].name, spec[i].nmol, spec[i].ffile, + spec[i].nbond, spec[i].topol, spec[i].charge())) i += 1 sim = system(spec, box, args.mix) if args.lammps: - sim.readcoords('simbox.xyz') + sim.readcoords(args.output) if args.units == 'r': print('lammps files units real') elif args.units == 'm': @@ -2938,22 +3130,23 @@ def main(): print(' pair.lmp') sim.writelmp(args.mix, args.allpairs, args.units) if args.xml: - sim.readcoords('simbox.xyz') + sim.readcoords(args.output) print('xml files\n field.xml\n config.pdb') if args.types: sim.writexmltypes(args.mix, args.allpairs) else: sim.writexml(args.mix, args.allpairs) if args.charmm: - sim.readcoords('simbox.xyz') + sim.readcoords(args.output) print('charmm files\n field.str\n data.psf\n config.pdb') sim.writecharmm(args.mix, args.allpairs) if args.gmx: - sim.readcoords('simbox.xyz') - print('gromacs files\n run.mdp\n field.top\n config.pdb') + sim.readcoords(args.output) + sim.readcoords(args.output) + print('gromacs files\n em.mdp\n npt-gas.mdp\n npt.mdp\n vis.mdp\n field.top\n sub_gromacs.sh\n config.pdb') sim.writegmx(args.mix) if args.dlpoly: - sim.readcoords('simbox.xyz') + sim.readcoords(args.output) print('dlpoly files\n FIELD\n CONFIG') sim.writedlp(args.cos4) if not (args.lammps or args.xml or args.charmm or args.gmx or args.dlpoly): @@ -2962,7 +3155,9 @@ def main(): boxtol = 0.0 else: boxtol = 1.5 - sim.writepackmol('pack.inp', 'simbox.xyz', args.tol, boxtol) + # sim.readcoords(args.output) + sim.writepackmol('pack.inp', args.output, args.tol, boxtol) + # sim.writepackmol('pack.inp', 'simbox.xyz', args.tol, boxtol) if __name__ == '__main__':