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Commit 16440c0

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author
Daniel R. Roe
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1 parent 031b557 commit 16440c0

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src/PairListEngine_Ewald_Decomp_LJLR.h

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -45,7 +45,7 @@ class PairListEngine_Ewald_Decomp_LJLR {
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if (nbindex > -1) {
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double vswitch = EW_.Switch_Fn(rij2);
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NonbondType const& LJ = EW_.GetLJ( nbindex );
48-
T e_vdw = Cpptraj::Energy::Ene_LJ_12_6_4<T>(rij2, LJ.A(), LJ.B(), LJ.C());
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T e_vdw = Cpptraj::Energy::Ene_LJ_6_12<T>(rij2, LJ.A(), LJ.B());
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e_vdw *= vswitch;
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Evdw_ += e_vdw;
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e_half = e_vdw * 0.5;

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