version 1.1037 | version 1.1038 |
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switch ( mol->get_fep_bonded_type(atomID, 4) ) { | switch ( mol->get_fep_bonded_type(atomID, 4) ) { |
case 1: | case 1: |
reduction[dihedralEnergyIndex_ti_1] += K; | reduction[dihedralEnergyIndex_ti_1] += K; |
reduction[dihedralEnergyIndex_f] += bond_lambda_12*K; | reduction[dihedralEnergyIndex_f] += (bond_lambda_12 - bond_lambda_1)*K; |
K *= bond_lambda_1; | K *= bond_lambda_1; |
K1 *= bond_lambda_1; | K1 *= bond_lambda_1; |
break; | break; |
case 2: | case 2: |
reduction[dihedralEnergyIndex_ti_2] += K; | reduction[dihedralEnergyIndex_ti_2] += K; |
reduction[dihedralEnergyIndex_f] += bond_lambda_22*K; | reduction[dihedralEnergyIndex_f] += (bond_lambda_22 - bond_lambda_2)*K; |
K *= bond_lambda_2; | K *= bond_lambda_2; |
K1 *= bond_lambda_2; | K1 *= bond_lambda_2; |
break; | break; |
//case 0: Do nothing, normal interaction! | |
} | } |
} | } |
//fepe | //fepe |