| commit | 3c968b11df40ce9702669536fefe275d253b25a8 | |
| author | Erik Lindahl <erik@kth.se> | |
| Fri, 20 Jun 2014 20:50:52 +0000 (20 22:50 +0200) | ||
| committer | Erik Lindahl <erik@kth.se> | |
| Sat, 21 Jun 2014 09:18:15 +0000 (21 11:18 +0200) | ||
| tree | 705349decd19cc1253227ab8ee5c8dd16af47581 | treesnapshot (tar.gz zip) |
| parent | 6d6547c1df7725f596e437745b6940db85a7263e | commitdiff |
Make sure masses are copied from termini databases
Masses should always be copied from termini databases,
where they are mandatory since they are specified before
the charge, rather than picking them from atomtypes.atp.
This patch also adjusts a few of the default CHARMM27
charges in atomtypes.atp that deviated in the 3rd decimal.
Fixes #1207.
Change-Id: I6f0c87989ae285ff435cd56c64432988c6634824
Masses should always be copied from termini databases,
where they are mandatory since they are specified before
the charge, rather than picking them from atomtypes.atp.
This patch also adjusts a few of the default CHARMM27
charges in atomtypes.atp that deviated in the 3rd decimal.
Fixes #1207.
Change-Id: I6f0c87989ae285ff435cd56c64432988c6634824
| share/top/charmm27.ff/aminoacids.n.tdb | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/pdb2top.cpp | diffblobblamehistory |