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(parent: 9a7f070) | patch
Remove PBC before generating TPR with group scheme
authorPaul Bauer <paul.bauer.q@gmail.com>
Mon, 11 Dec 2017 11:53:12 +0000 (12:53 +0100)
committerErik Lindahl <erik.lindahl@gmail.com>
Thu, 14 Dec 2017 08:38:15 +0000 (09:38 +0100)
commit930725b2cf4bd9634ce411383086a8b9e4790b3e
treeb3b468fbf16bee7270cc065288a60a0be684b5bdtree | snapshot
parent9a7f070d19151752ea2ed0cba1202420bbb3e4a0commit | diff
Remove PBC before generating TPR with group scheme

Ensure that all molecules have been made whole before generating the
run input file when using the group scheme, to avoid error
messages for large charge groups when molecules are broken
over PBC boundaries.

Fixes #2339

Change-Id: Iecba013826cbe46e7f70bd674935f9946806ee2e
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
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