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= committed Oct 17, 2024
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1 change: 1 addition & 0 deletions regtest/basic/rt-coverage-bias-type-2/Makefile
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include ../../scripts/test.make
38 changes: 38 additions & 0 deletions regtest/basic/rt-coverage-bias-type-2/adenosine.pdb
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TITLE Protein in water
REMARK THIS IS A SIMULATION BOX
CRYST1 29.788 29.788 29.788 70.53 109.47 70.53 P 1 1
MODEL 1
ATOM 1 O5' A 1 29.350 26.420 9.100 1.00 0.00
ATOM 2 H5T A 1 29.230 27.270 8.660 1.00 0.00
ATOM 3 C5' A 1 30.060 26.570 10.350 1.00 0.00
ATOM 4 1H5' A 1 30.970 27.120 10.120 1.00 0.00
ATOM 5 2H5' A 1 30.390 25.620 10.780 1.00 0.00
ATOM 6 C4' A 1 29.220 27.360 11.340 1.00 0.00
ATOM 7 H4' A 1 29.860 27.720 12.140 1.00 0.00
ATOM 8 O4' A 1 28.780 28.590 10.690 1.00 0.00
ATOM 9 C1' A 1 27.340 28.670 10.650 1.00 0.00
ATOM 10 H1' A 1 26.950 29.160 11.540 1.00 0.00
ATOM 11 N9 A 1 26.790 29.220 9.370 1.00 0.00
ATOM 12 C8 A 1 25.550 29.810 9.110 1.00 0.00
ATOM 13 H8 A 1 24.830 29.860 9.920 1.00 0.00
ATOM 14 N7 A 1 25.230 30.180 7.890 1.00 0.00
ATOM 15 C5 A 1 26.420 29.860 7.250 1.00 0.00
ATOM 16 C6 A 1 26.900 30.020 5.950 1.00 0.00
ATOM 17 N6 A 1 26.180 30.390 4.930 1.00 0.00
ATOM 18 H61 A 1 25.230 30.680 5.070 1.00 0.00
ATOM 19 H62 A 1 16.590 2.340 3.980 1.00 0.00
ATOM 20 N1 A 1 28.070 29.570 5.520 1.00 0.00
ATOM 21 C2 A 1 28.870 29.070 6.460 1.00 0.00
ATOM 22 H2 A 1 29.840 28.770 6.120 1.00 0.00
ATOM 23 N3 A 1 28.620 28.890 7.780 1.00 0.00
ATOM 24 C4 A 1 27.350 29.300 8.090 1.00 0.00
ATOM 25 C3' A 1 28.010 26.690 11.870 1.00 0.00
ATOM 26 H3' A 1 28.030 25.610 11.800 1.00 0.00
ATOM 27 C2' A 1 26.990 27.200 10.850 1.00 0.00
ATOM 28 1H2' A 1 27.030 26.670 9.900 1.00 0.00
ATOM 29 O2' A 1 25.620 27.090 11.220 1.00 0.00
ATOM 30 2HO' A 1 25.520 26.140 11.090 1.00 0.00
ATOM 31 O3' A 1 27.570 27.090 13.220 1.00 0.00
ATOM 32 H3T A 1 26.670 26.760 13.330 1.00 0.00
TER
ENDMDL
12 changes: 12 additions & 0 deletions regtest/basic/rt-coverage-bias-type-2/colvar.reference
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#! FIELDS time j1 j2 j3 j4 j5 j6 j7
0.000000 10.593 3.991 1.119 4.535 0.476 3.268 2.494
10.000000 0.434 5.243 8.251 2.614 2.164 1.405 3.061
20.000000 8.774 5.880 0.553 2.526 0.801 5.792 3.228
30.000000 11.030 4.529 0.807 1.946 2.278 5.656 3.855
40.000000 11.410 5.596 1.285 6.498 0.862 5.708 3.940
50.000000 10.885 7.565 7.428 1.896 2.446 0.199 0.485
60.000000 9.956 6.508 3.313 2.071 1.028 5.800 3.992
70.000000 10.814 6.746 1.547 2.865 0.867 5.453 3.726
80.000000 9.102 4.967 2.886 1.887 1.284 5.363 4.000
90.000000 3.488 7.467 8.803 2.460 1.177 5.220 3.966
100.000000 3.532 4.893 11.478 2.051 2.229 5.371 3.879
2 changes: 2 additions & 0 deletions regtest/basic/rt-coverage-bias-type-2/config
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type=driver
arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f"
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