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(parent: 63187de) | patch
Add check to remove zero Charmm dihedrals
authorErik Lindahl <erik@kth.se>
Sun, 6 Jan 2013 23:54:27 +0000 (00:54 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Tue, 8 Jan 2013 22:21:13 +0000 (23:21 +0100)
commit74bb04c13ef34043d3b8989b3ae14bcbee70f069
treea8f8d7dc2bbe275d8d8ce8e2977fbab8cbc0a2bftree | snapshot
parent63187de2afca80edc5d81aa2eac8be33b6b59047commit | diff
Add check to remove zero Charmm dihedrals

Proper torsions where the force constant is zero
in both A and B states are now removed. We also
check for other angle, torsion, and restraint
functional types, and if all parameters are zero
for these the interaction is not added. This will
not change any results, but increase performance
slightly by not calculating unnecessary interactions.
Fixes #810.

Change-Id: I37ecd06d0641008593edab29e5b08433bde7b6cc
src/kernel/convparm.c diff | blob | history
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