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Commit db98986

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author
Daniel R. Roe
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1 parent 9423b59 commit db98986

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src/Energy/EnergyDecomposer.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -370,7 +370,7 @@ void EnergyDecomposer::calcDihedrals( Frame const& frameIn ) {
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// 1-4 vdw energy
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double rij2 = DIST2_NoImage( frameIn.XYZ(dih->A1()), frameIn.XYZ(dih->A4()) );
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NonbondType const& LJ = currentTop_->GetLJparam(dih->A1(), dih->A4());
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double e_vdw = Ene_LJ_12_6_4( rij2, LJ.A(), LJ.B(), LJ.C() );
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double e_vdw = Ene_LJ_6_12( rij2, LJ.A(), LJ.B() );
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e_vdw /= DP.SCNB();
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# ifdef CPPTRAJ_DEBUG_ENEDECOMP
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mprintf("DEBUG: V14 %f\n", e_vdw);

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