| version 1.1034 | version 1.1035 |
|---|
| |
| switch ( mol->get_fep_bonded_type(atomID, 2) ) { | switch ( mol->get_fep_bonded_type(atomID, 2) ) { |
| case 1: | case 1: |
| reduction[bondEnergyIndex_ti_1] += energy; | reduction[bondEnergyIndex_ti_1] += energy; |
| reduction[bondEnergyIndex_f] += bond_lambda_12*energy; | reduction[bondEnergyIndex_f] += (bond_lambda_12 - bond_lambda_1)*energy; |
| energy *= bond_lambda_1; | energy *= bond_lambda_1; |
| scal *= bond_lambda_1; | scal *= bond_lambda_1; |
| break; | break; |
| case 2: | case 2: |
| reduction[bondEnergyIndex_ti_2] += energy; | reduction[bondEnergyIndex_ti_2] += energy; |
| reduction[bondEnergyIndex_f] += bond_lambda_22*energy; | reduction[bondEnergyIndex_f] += (bond_lambda_22 - bond_lambda_2)*energy; |
| energy *= bond_lambda_2; | energy *= bond_lambda_2; |
| scal *= bond_lambda_2; | scal *= bond_lambda_2; |
| break; | break; |
| //case 0: Do nothing, normal interaction! | |
| } | } |
| } | } |
| //fepe | //fepe |