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(parent: 6d6547c) | patch
Make sure masses are copied from termini databases
authorErik Lindahl <erik@kth.se>
Fri, 20 Jun 2014 20:50:52 +0000 (22:50 +0200)
committerErik Lindahl <erik@kth.se>
Sat, 21 Jun 2014 09:18:15 +0000 (11:18 +0200)
commit3c968b11df40ce9702669536fefe275d253b25a8
tree705349decd19cc1253227ab8ee5c8dd16af47581tree | snapshot
parent6d6547c1df7725f596e437745b6940db85a7263ecommit | diff
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
share/top/charmm27.ff/aminoacids.n.tdb diff | blob | history
src/gromacs/gmxpreprocess/pdb2top.cpp diff | blob | history
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