| version 1.1037 | version 1.1038 |
|---|
| |
| 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 |