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(parent: d15d051) | patch
Fix incorrect dV/dlambda for walls
authorBerk Hess <hess@kth.se>
Tue, 10 Oct 2017 07:23:30 +0000 (09:23 +0200)
committerBerk Hess <hess@kth.se>
Mon, 23 Oct 2017 08:43:10 +0000 (10:43 +0200)
commit47d74b513fe89609907380f9e5c160d08d660843
tree96bbd887f34a54c25ca3b2c95992c77ef2f50b71tree | snapshot
parentd15d051f8a21c786a147ee61bcf80d5cde96aa61commit | diff
Fix incorrect dV/dlambda for walls

The free-energy derivative dV/dlambda for walls, which can
be perturbed by changing atom types of non-wall atoms, only
contained the B-state contribution.

Fixes #2267

Change-Id: I7c6d1b57d1e0e173e1461d55855df45c489e082a
src/gromacs/mdlib/wall.cpp diff | blob | history
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