Local atom sets in rotational pulling.
commitb0c75cd3eac4942776e9f44bd038c82845b83f03
authorChristian Blau <cblau@gwdg.de>
Mon, 6 Aug 2018 21:00:32 +0000 (6 23:00 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 8 Aug 2018 16:02:50 +0000 (8 18:02 +0200)
tree50a1533dd0b4a71528bfd57420a1d3f42d2d1e52
parent8a11fc925c336c09828f19f34999beaa7bb2515e
Local atom sets in rotational pulling.

Uncouples domain decomposition from rotational pulling by the use of
local atom set.

Change-Id: Ide8de70033a4e8d8f4e8c7eb66a554e0d3316654
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/pulling/pull_rotation.cpp
src/gromacs/pulling/pull_rotation.h