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(parent: de5f67a) | patch
Fix perturbation to Verlet scheme when not perturbing
authorMark Abraham <mark.j.abraham@gmail.com>
Sun, 16 Mar 2014 12:05:28 +0000 (13:05 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Mon, 17 Mar 2014 15:43:27 +0000 (16:43 +0100)
commitbf1c4a374e95f488aa8e8ada5c43b335f3115ad8
tree4c0900c9596d1ecf2a7ed3cb2c06a154234fdf29tree | snapshot
parentde5f67a21833e7c1b30d1944689919d4c6b70c96commit | diff
Fix perturbation to Verlet scheme when not perturbing

A .top that has B-state parameters for non-bonded interactions
should run the same with free-energy = no as a .top that has no
B-state parameters. Renamed variable to better reflect its use,
and used it to correctly trigger the FEP code path.

Change-Id: I47656b29ef4ca2462af0fb587e0424d0eab3d5c4
src/gromacs/mdlib/forcerec.c diff | blob | history
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