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(parent: 46d3f7f) | patch
Essential dynamics: fixed restarts when ED group has > 1 molecule
authorCarsten Kutzner <ckutzne@gwdg.de>
Tue, 18 Dec 2012 15:55:49 +0000 (16:55 +0100)
committerCarsten Kutzner <ckutzne@gwdg.de>
Thu, 20 Dec 2012 11:41:52 +0000 (12:41 +0100)
commit948a4d6e731c1acf8e8380c4ebe61493fad15aca
treedc532c9843abd73f6a5952b80d356d7d3f0d861atree | snapshot
parent46d3f7f6b62e74930b2de1f0aca712a7db0e4941commit | diff
Essential dynamics: fixed restarts when ED group has > 1 molecule

To ensure proper restarts when the ED group consists of more than a
single molecule, the PBC-correct positions of the ED group are now
stored in the checkpoint file.

Change-Id: Id87bee610ad248f8695927d0027254e7d6d4c677
include/edsam.h diff | blob | history
include/types/state.h diff | blob | history
src/gmxlib/checkpoint.c diff | blob | history
src/mdlib/constr.c diff | blob | history
src/mdlib/edsam.c diff | blob | history
src/tools/gmx_make_edi.c diff | blob | history
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