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(parent: ceb6463) | patch
fixed issues with FEP soft-core and cut-off's
authorBerk Hess <hess@kth.se>
Fri, 8 Feb 2013 12:43:57 +0000 (13:43 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Wed, 20 Feb 2013 10:32:19 +0000 (11:32 +0100)
commita46b7f1f2f380c7238fe63bce706078343c9210e
treed5eabe81d6722aae57a6ef60c445230af6a0718etree | snapshot
parentceb646365debf0b2c90e4f5a25e1b01b48a314d5commit | diff
fixed issues with FEP soft-core and cut-off's

Now the cut-off is applied to the PME mesh correction for perturbed
pairs with soft-core. Now the cut-off is applied to VdW with soft-core.
Fixes possible NaN in free energy kernel with r close to 0.
Replaced a confusing grompp warning with PME and soft-core by a note.
Removed an invalid grompp warning about soft-core and twin-range.
Fixes #1146

Change-Id: I79a06b20158df2bce575808b6e31e660163bd307
src/gmxlib/nonbonded/nb_free_energy.c diff | blob | history
src/kernel/md.c diff | blob | history
src/kernel/readir.c diff | blob | history
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