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Remove unused thole polarization rfac parameter
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
convparm.cpp
diff --git
a/src/gromacs/gmxpreprocess/convparm.cpp
b/src/gromacs/gmxpreprocess/convparm.cpp
index 37b59f1eb5bce38d43afe26566dab8f77d221dcf..e8e5fc897f5aa85f7126ffa5261c383158b6327b 100644
(file)
--- a/
src/gromacs/gmxpreprocess/convparm.cpp
+++ b/
src/gromacs/gmxpreprocess/convparm.cpp
@@
-258,14
+258,6
@@
static int assign_param(t_functype ftype,
newparam->thole.a = old[0];
newparam->thole.alpha1 = old[1];
newparam->thole.alpha2 = old[2];
newparam->thole.a = old[0];
newparam->thole.alpha1 = old[1];
newparam->thole.alpha2 = old[2];
- if ((old[1] > 0) && (old[2] > 0))
- {
- newparam->thole.rfac = old[0] * gmx::invsixthroot(old[1] * old[2]);
- }
- else
- {
- newparam->thole.rfac = 1;
- }
break;
case F_BHAM:
newparam->bham.a = old[0];
break;
case F_BHAM:
newparam->bham.a = old[0];