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(parent: c257ff0) | patch
Periodic boundary correction for density fitting
authorChristian Blau <cblau@gwdg.de>
Mon, 2 Sep 2019 18:07:12 +0000 (20:07 +0200)
committerChristian Blau <cblau@gwdg.de>
Fri, 6 Sep 2019 13:43:25 +0000 (15:43 +0200)
commit4db1c76131fe0401e7107b6d0b140b6781c3d10d
tree81e34b88dd66e6eea3befe900ffd2f619ce4ffdetree | snapshot
parentc257ff0e5d0c615d758cdc2e3060959bcd791b58commit | diff
Periodic boundary correction for density fitting

Corrects the periodic boundaries for density fittinng
such that always the periodic image closest to the center
of the density is chosen.

ref #2282

Change-Id: I46d9546d7dbb659e03070b4ba6ffd401eb7368c4
src/gromacs/applied_forces/densityfitting.cpp diff | blob | history
src/gromacs/applied_forces/densityfittingforceprovider.cpp diff | blob | history
src/gromacs/applied_forces/densityfittingforceprovider.h diff | blob | history
src/gromacs/mdrun/runner.cpp diff | blob | history
src/gromacs/utility/mdmodulenotification.h diff | blob | history
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