update to gromacs 2020.7

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

@@ -1,24 +1,23 @@
-ATOM      1 1HH3 ACE     1      15.700  13.120  -0.270  1.00  0.00            
-ATOM      2  CH3 ACE     1      14.670  12.910  -0.560  1.00  0.00            
-ATOM      3 2HH3 ACE     1      14.080  12.680   0.330  1.00  0.00            
-ATOM      4 3HH3 ACE     1      14.550  12.130  -1.310  1.00  0.00            
-ATOM      5  C   ACE     1      14.140  14.180  -1.210  1.00  0.00            
-ATOM      6  O   ACE     1      12.990  14.170  -1.650  1.00  0.00            
-ATOM      7  N   ALA     2      14.940  15.200  -1.540  1.00  0.00            
-ATOM      8  H   ALA     2      15.870  15.140  -1.150  1.00  0.00            
-ATOM      9  CA  ALA     2      14.600  16.550  -1.940  1.00  0.00            
-ATOM     10  HA  ALA     2      13.610  16.860  -1.590  1.00  0.00            
-ATOM     11  CB  ALA     2      15.650  17.430  -1.260  1.00  0.00            
-ATOM     12  HB1 ALA     2      16.670  17.190  -1.550  1.00  0.00            
-ATOM     13  HB2 ALA     2      15.420  18.460  -1.520  1.00  0.00            
-ATOM     14  HB3 ALA     2      15.490  17.340  -0.190  1.00  0.00            
-ATOM     15  C   ALA     2      14.330  16.660  -3.430  1.00  0.00            
-ATOM     16  O   ALA     2      14.330  17.750  -4.010  1.00  0.00            
-ATOM     17  N   NME     3      14.120  15.510  -4.080  1.00  0.00            
-ATOM     18  H   NME     3      13.940  14.630  -3.620  1.00  0.00            
-ATOM     19  CH3 NME     3      13.800  15.620  -5.490  1.00  0.00            
-ATOM     20 1HH3 NME     3      13.140  14.830  -5.860  1.00  0.00            
-ATOM     21 2HH3 NME     3      13.250  16.540  -5.710  1.00  0.00            
-ATOM     22 3HH3 NME     3      14.690  15.590  -6.120  1.00  0.00            
-TER
-ENDMDL
+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