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Fixed bug in free energy calculation for Morse potentials
author
David van der Spoel
<spoel@xray.bmc.uu.se>
Sat, 30 Jun 2012 13:18:31 +0000
(15:18 +0200)
committer
David van der Spoel
<spoel@xray.bmc.uu.se>
Sat, 30 Jun 2012 13:19:29 +0000
(15:19 +0200)
Introduced recently when FEP was added to the Morse potential.
Change-Id: I90edfd13835637c872af31f2c7abf900ce8a8e5f
src/gmxlib/bondfree.c
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diff --git
a/src/gmxlib/bondfree.c
b/src/gmxlib/bondfree.c
index 789702a9ca51df7399bf6131f9e392b73c1e8f3f..0b1c6799d64db089064fb54753becd2caf70d2b3 100644
(file)
--- a/
src/gmxlib/bondfree.c
+++ b/
src/gmxlib/bondfree.c
@@
-159,7
+159,7
@@
real morse_bonds(int nbonds,
if (temp == one)
{
/* bonds are constrainted. This may _not_ include bond constraints if they are lambda dependent */
- *dvdlambda = cbB-cbA;
+ *dvdlambda
+
= cbB-cbA;
continue;
}