biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 4dcd9bd) | patch
Added dummy mass for charmm TYR aromatic vsites
authorErik Lindahl <erik@kth.se>
Wed, 11 Jun 2014 22:49:12 +0000 (00:49 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 12 Jun 2014 13:45:16 +0000 (15:45 +0200)
commitb23037c805ec3e7ce35e26369a0b0b63d07e4139
treecf271c4cbbf50d8d4c985f6e32801e3c366e0f46tree | snapshot
parent4dcd9bdc2ecd34b7d3d4239a0d96832bc7d458b7commit | diff
Added dummy mass for charmm TYR aromatic vsites

pdb2gmx was not able to create aromatic vsites
for charmm27 since this dummy mass center was missing.
Note that aromatic vsites are still largely untested,
and not recommended for general usage.

Fixes #587.

Change-Id: Ic7d2976536c6269d1dcf12b7d33bddab096c353f
share/top/charmm27.ff/atomtypes.atp diff | blob | history
share/top/charmm27.ff/ffnonbonded.itp diff | blob | history
share/top/charmm27.ff/gb.itp diff | blob | history
Local GROMACS mirror with custom stuff