version 1.1037 | version 1.1038 |
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switch ( mol->get_fep_bonded_type(atomID, 3) ) { | switch ( mol->get_fep_bonded_type(atomID, 3) ) { |
case 1: | case 1: |
reduction[angleEnergyIndex_ti_1] += energy; | reduction[angleEnergyIndex_ti_1] += energy; |
reduction[angleEnergyIndex_f] += bond_lambda_12*energy; | reduction[angleEnergyIndex_f] += (bond_lambda_12 - bond_lambda_1)*energy; |
energy *= bond_lambda_1; | energy *= bond_lambda_1; |
force1 *= bond_lambda_1; | force1 *= bond_lambda_1; |
force2 *= bond_lambda_1; | force2 *= bond_lambda_1; |
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break; | break; |
case 2: | case 2: |
reduction[angleEnergyIndex_ti_2] += energy; | reduction[angleEnergyIndex_ti_2] += energy; |
reduction[angleEnergyIndex_f] += bond_lambda_22*energy; | reduction[angleEnergyIndex_f] += (bond_lambda_22 - bond_lambda_2)*energy; |
energy *= bond_lambda_2; | energy *= bond_lambda_2; |
force1 *= bond_lambda_2; | force1 *= bond_lambda_2; |
force2 *= bond_lambda_2; | force2 *= bond_lambda_2; |
force3 *= bond_lambda_2; | force3 *= bond_lambda_2; |
break; | break; |
//case 0: Do nothing, normal interaction! | |
} | } |
} | } |
//fepe | //fepe |