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(parent: 6a89785) | patch
Add check for pull group PBC to grompp
authorBerk Hess <hess@kth.se>
Wed, 15 Aug 2018 14:45:15 +0000 (16:45 +0200)
committerBerk Hess <hess@kth.se>
Sat, 18 Aug 2018 19:45:13 +0000 (21:45 +0200)
commitaa102e691d59b4de37c8e467563d60a54d6ae1fc
treecc91868bbc4a9b988b96b95f9642e3e53d00d045tree | snapshot
parent6a897857c40ec9dde11d4dbd379cf8ff1138836ecommit | diff
Add check for pull group PBC to grompp

Pull groups that use a reference atom for periodic boundary treatment
should have all their atoms well within half the box size of this
reference. When this is not the case, grompp will now issue a warning.

Refs #2397

Change-Id: Ida7004624a470981d9ce22a1ef921daebad83364
docs/release-notes/2018/2018.3.rst diff | blob | history
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
src/gromacs/gmxpreprocess/readir.h diff | blob | history
src/gromacs/gmxpreprocess/readpull.cpp diff | blob | history
src/gromacs/pulling/pull.h diff | blob | history
src/gromacs/pulling/pullutil.cpp diff | blob | history
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