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(parent: 7dc675c) | patch
Fix incorrect shift forces for CMAP
authorBerk Hess <hess@kth.se>
Sat, 21 Sep 2019 09:36:32 +0000 (11:36 +0200)
committerBerk Hess <hess@kth.se>
Sat, 21 Sep 2019 10:01:55 +0000 (12:01 +0200)
commit8fc3cc55a0a0721fc9c336f142a33025d18b4d5f
treeedadfc1428259adb645c9fca6cdd73f59bc515f0tree | snapshot
parent7dc675c6a3f456f832f263483574334bc6bd67facommit | diff
Fix incorrect shift forces for CMAP

The shift force indices were inverted for the second and third
atom in the CMAP term, leading to incorrect virial and pressure
contributions when these atoms resided in different periodic images.

Fixes #2845 and #2867

Change-Id: I1946a1d375d6c62e4e6d23ee25b92b42a3d4a6f7
docs/release-notes/2019/2019.4.rst diff | blob | history
src/gromacs/listed-forces/bonded.cpp diff | blob | history
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