| commit | 8d19511de045f631713fe5b4a3c77e9d3738260b | |
| author | Erik Lindahl <erik@kth.se> | |
| Thu, 22 Nov 2012 17:28:45 +0000 (22 18:28 +0100) | ||
| committer | Erik Lindahl <erik@kth.se> | |
| Thu, 22 Nov 2012 17:28:45 +0000 (22 18:28 +0100) | ||
| tree | 6fece0a32471bb02e87da17f4805657b22c9a9ee | treesnapshot (tar.gz zip) |
| parent | 92b8d2699cb74b9aedf973a175f613edf00c374a | commitdiff |
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
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 | diffblobblamehistory |