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(parent: 92b8d26) | patch
Fixed LJ-14 error in free energy
authorErik Lindahl <erik@kth.se>
Thu, 22 Nov 2012 17:28:45 +0000 (18:28 +0100)
committerErik Lindahl <erik@kth.se>
Thu, 22 Nov 2012 17:28:45 +0000 (18:28 +0100)
commit8d19511de045f631713fe5b4a3c77e9d3738260b
tree6fece0a32471bb02e87da17f4805657b22c9a9eetree | snapshot
parent92b8d2699cb74b9aedf973a175f613edf00c374acommit | diff
Fixed LJ-14 error in free energy

This bug was introduced when I implemented the new separate
1,4-evaluation of free energies, and failed to take the
now-included 6.0 & 12.0 prefactors in c6 & c12 into account.
The net effect is merely that it altered the softcore power
slightly, which caused it to deviate somewhat from the reference
value in the regression testing.

Change-Id: I70fb7e6da7186b0f10b654d060e1e1275f3676e9
src/gmxlib/nonbonded/nb_free_energy.c diff | blob | history
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