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(parent: 4889a40) | patch
Intermolecular bonded interaction support added
authorBerk Hess <hess@kth.se>
Wed, 21 Aug 2013 15:30:36 +0000 (17:30 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 25 Jun 2015 21:11:59 +0000 (23:11 +0200)
commit6ab8ccf204441da0dcb138f55201027ac10a4091
tree98c7eea1df2a995f7cdb369a168d0fedb5b5d21ftree | snapshot
parent4889a40a5c735b116556556b7286075fbb1f2171commit | diff
Intermolecular bonded interaction support added

The .top file can now contain an [ intermolecular_interactions ]
directive, after which bonded interactions can be entered using
global atom indices.
Added a molecule defition section to the topologies chapter in the
manual. A description of the moleculetype directive was missing.
This section has a subsection on intermolecular interactions.

Change-Id: I383287dd0729fef1c54f27a4fe9f5d628445549c
17 files changed:
docs/manual/topology.tex diff | blob | history
src/gromacs/domdec/domdec.cpp diff | blob | history
src/gromacs/domdec/domdec_topology.cpp diff | blob | history
src/gromacs/fileio/tpxio.c diff | blob | history
src/gromacs/gmxlib/txtdump.c diff | blob | history
src/gromacs/gmxpreprocess/convparm.c diff | blob | history
src/gromacs/gmxpreprocess/convparm.h diff | blob | history
src/gromacs/gmxpreprocess/grompp-impl.h diff | blob | history
src/gromacs/gmxpreprocess/grompp.c diff | blob | history
src/gromacs/gmxpreprocess/topdirs.c diff | blob | history
src/gromacs/gmxpreprocess/topio.c diff | blob | history
src/gromacs/gmxpreprocess/topio.h diff | blob | history
src/gromacs/mdlib/broadcaststructs.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/tools/compare.c diff | blob | history
src/gromacs/topology/mtop_util.c diff | blob | history
src/gromacs/topology/topology.h diff | blob | history
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