no PME, much faster

user-doc/tutorials/advanced-methods/diala.pdb

@@ -1,23 +1,29 @@
-ATOM      1 1HH3 ACE     1      24.760  21.250  25.780  1.00  0.00           H
-ATOM      2  CH3 ACE     1      23.730  21.040  25.490  1.00  0.00           C
-ATOM      3 2HH3 ACE     1      23.140  20.810  26.380  1.00  0.00           H
-ATOM      4 3HH3 ACE     1      23.610  20.260  24.740  1.00  0.00           H
-ATOM      5  C   ACE     1      23.200  22.310  24.840  1.00  0.00           C
-ATOM      6  O   ACE     1      22.050  22.300  24.400  1.00  0.00           O
-ATOM      7  N   ALA     2      24.000  23.330  24.510  1.00  0.00           N
-ATOM      8  H   ALA     2      24.930  23.270  24.900  1.00  0.00           H
-ATOM      9  CA  ALA     2      23.660  24.680  24.110  1.00  0.00           C
-ATOM     10  HA  ALA     2      22.670  24.990  24.460  1.00  0.00           H
-ATOM     11  CB  ALA     2      24.710  25.560  24.790  1.00  0.00           C
-ATOM     12  HB1 ALA     2      25.730  25.320  24.500  1.00  0.00           H
-ATOM     13  HB2 ALA     2      24.480  26.590  24.530  1.00  0.00           H
-ATOM     14  HB3 ALA     2      24.550  25.470  25.860  1.00  0.00           H
-ATOM     15  C   ALA     2      23.390  24.790  22.620  1.00  0.00           C
-ATOM     16  O   ALA     2      23.390  25.880  22.040  1.00  0.00           O
-ATOM     17  N   NME     3      23.180  23.640  21.970  1.00  0.00           N
-ATOM     18  H   NME     3      23.000  22.760  22.430  1.00  0.00           H
-ATOM     19  CH3 NME     3      22.860  23.750  20.560  1.00  0.00           C
-ATOM     20 1HH3 NME     3      22.200  22.960  20.190  1.00  0.00           H
-ATOM     21 2HH3 NME     3      22.310  24.670  20.340  1.00  0.00           H
-ATOM     22 3HH3 NME     3      23.750  23.720  19.930  1.00  0.00           H
-END
+REMARK    GENERATED BY TRJCONV
+TITLE     Protein
+REMARK    THIS IS A SIMULATION BOX
+CRYST1  207.216  207.216  207.216  90.00  90.00  90.00 P 1           1
+MODEL        1
+ATOM      1 1HH3 ACE     1     104.760 101.250 105.780  1.00  0.00           H
+ATOM      2  CH3 ACE     1     103.730 101.040 105.490  1.00  0.00           C
+ATOM      3 2HH3 ACE     1     103.140 100.810 106.380  1.00  0.00           H
+ATOM      4 3HH3 ACE     1     103.610 100.260 104.740  1.00  0.00           H
+ATOM      5  C   ACE     1     103.200 102.310 104.840  1.00  0.00           C
+ATOM      6  O   ACE     1     102.050 102.300 104.400  1.00  0.00           O
+ATOM      7  N   ALA     2     104.000 103.330 104.510  1.00  0.00           N
+ATOM      8  H   ALA     2     104.930 103.270 104.900  1.00  0.00           H
+ATOM      9  CA  ALA     2     103.660 104.680 104.110  1.00  0.00           C
+ATOM     10  HA  ALA     2     102.670 104.990 104.460  1.00  0.00           H
+ATOM     11  CB  ALA     2     104.710 105.560 104.790  1.00  0.00           C
+ATOM     12  HB1 ALA     2     105.730 105.320 104.500  1.00  0.00           H
+ATOM     13  HB2 ALA     2     104.480 106.590 104.530  1.00  0.00           H
+ATOM     14  HB3 ALA     2     104.550 105.470 105.860  1.00  0.00           H
+ATOM     15  C   ALA     2     103.390 104.790 102.620  1.00  0.00           C
+ATOM     16  O   ALA     2     103.390 105.880 102.040  1.00  0.00           O
+ATOM     17  N   NME     3     103.180 103.640 101.970  1.00  0.00           N
+ATOM     18  H   NME     3     103.000 102.760 102.430  1.00  0.00           H
+ATOM     19  CH3 NME     3     102.860 103.750 100.560  1.00  0.00           C
+ATOM     20 1HH3 NME     3     102.200 102.960 100.190  1.00  0.00           H
+ATOM     21 2HH3 NME     3     102.310 104.670 100.340  1.00  0.00           H
+ATOM     22 3HH3 NME     3     103.750 103.720  99.930  1.00  0.00           H
+TER
+ENDMDL