biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 6ae8724) | patch
Refactor wall potential calculation
authorBerk Hess <hess@kth.se>
Mon, 2 Oct 2017 19:41:09 +0000 (21:41 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 29 Aug 2018 07:32:49 +0000 (09:32 +0200)
commitfcbc156bf0699a6991e5c349e1dcd4496897e852
treeed3cb1cfb018ec16d986765bf9c0be26e24c31f2tree | snapshot
parent6ae8724b1af0c9fd08ade5363afe2732ae8e27c4commit | diff
Refactor wall potential calculation

Changed the wall potential calculation to use ForceWithVirial instead
of the coord x forces sum plus a virial correction. This change removes
the last virial buffer from t_forcerec.
Also refactored do_walls().

Change-Id: I23e56b6e08c57bd03363646f1f968bf0e251faa2
src/gromacs/mdlib/force.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdlib/sim_util.cpp diff | blob | history
src/gromacs/mdlib/wall.cpp diff | blob | history
src/gromacs/mdlib/wall.h diff | blob | history
src/gromacs/mdtypes/forcerec.h diff | blob | history
Local GROMACS mirror with custom stuff