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Fixes reaction field free energy bug
authorBerk Hess <hess@kth.se>
Sun, 29 Sep 2013 04:59:57 +0000 (00:59 -0400)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Wed, 2 Oct 2013 09:15:11 +0000 (11:15 +0200)
commit6730ca882788b9f10758ae0bc1cc0328879bc462
tree43b0759716e3de075bb9ffe704ee9fb5794a5e50tree | snapshot
parent0ccaa22fde208ded827ffc2aac9ded7670afeadacommit | diff
Fixes reaction field free energy bug

Version 4.6 introduced an error in the reaction-field correction
force term for perturbed interactions. A factor r_softcore^2 was
missing. The force calculation code is now slightly reorganized
and comments added to avoid such issues in the future.
Fixes #1318

Change-Id: I9105139f8975495c323008ce202cde517a69281a
src/gmxlib/nonbonded/nb_free_energy.c diff | blob | history
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