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Fixed error in switching function force

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10576 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2013-08-13 17:30:17 +00:00
parent 8ad8d34104
commit 905724e5fa
1 changed files with 2 additions and 2 deletions
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4
src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
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@ -90,7 +90,7 @@ void PairLJCharmmCoulCharmmImplicit::compute(int eflag, int vflag)
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) / denom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1 + 0.5*switch2;
}
} else forcecoul = 0.0;
@ -169,7 +169,7 @@ double PairLJCharmmCoulCharmmImplicit::single(int i, int j,
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) / denom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1 + 0.5*switch2;
}
} else forcecoul = 0.0;
if (rsq < cut_ljsq) {