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(parent: 3e4d354) | patch
Fix LJPME Lorentz-Berthelot combination rules
authorErik Lindahl <erik@kth.se>
Wed, 25 Jun 2014 17:41:12 +0000 (19:41 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 27 Jun 2014 18:01:07 +0000 (20:01 +0200)
commit79ed2b8e54c0e205ea95fef94fbed417b357aa57
tree01d913c20e99b1ad9157e1b3712b988b5f7ba40ctree | snapshot
parent3e4d35407d5d4795ece47c90453de7990c4b7d93commit | diff
Fix LJPME Lorentz-Berthelot combination rules

Christian found a bug in the way we evaluate
arithmetic combination rules for LJ-PME reciprocal
space. With this change, both group and verlet kernels
produce virtually identical total energies for both
types of reciprocal-space combination rules. It does
not affect the (default) geometric LJPME case.

Change-Id: I4bb0de1df9588dce3ca94e39a370a0b994b25b53
src/gromacs/mdlib/forcerec.c diff | blob | history
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