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Merge "Corrected gmxcheck output for Gromos96 bonds." into release-4-6
author
Erik Lindahl
<erik@kth.se>
Wed, 9 Jan 2013 22:04:22 +0000
(23:04 +0100)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Wed, 9 Jan 2013 22:04:22 +0000
(23:04 +0100)
src/kernel/gmxcheck.c
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diff --git
a/src/kernel/gmxcheck.c
b/src/kernel/gmxcheck.c
index a6a2d534b7d4f9ba6b5d781cd898b6c1c88e9272..80294d386b0679d8bedb074cf0c784186a79b0d3 100644
(file)
--- a/
src/kernel/gmxcheck.c
+++ b/
src/kernel/gmxcheck.c
@@
-216,8
+216,10
@@
static void chk_bonds(t_idef *idef,int ePBC,rvec *x,matrix box,real tol)
b0 = 0;
switch (ftype) {
case F_BONDS:
- case F_G96BONDS:
b0 = idef->iparams[type].harmonic.rA;
+ break;
+ case F_G96BONDS:
+ b0 = sqrt(idef->iparams[type].harmonic.rA);
break;
case F_MORSE:
b0 = idef->iparams[type].morse.b0A;