| version 1.110 | version 1.111 |
|---|
| |
| if ( fepOn ) { | if ( fepOn ) { |
| if ( g == 0 ) scale = simParams->lambda; | if ( g == 0 ) scale = simParams->lambda; |
| else if ( g == 1 ) scale = 1. - simParams->lambda; | else if ( g == 1 ) scale = 1. - simParams->lambda; |
| | BigReal fepElecLambdaStart = simParams->fepElecLambdaStart; |
| | scale = (scale <= fepElecLambdaStart)? 0. : \ |
| | (scale - fepElecLambdaStart) / (1. - fepElecLambdaStart); |
| } else if ( lesOn ) { | } else if ( lesOn ) { |
| scale = 1.0 / (double)lesFactor; | scale = 1.0 / (double)lesFactor; |
| } | } |
| |
| if ( fepOn ) { | if ( fepOn ) { |
| if ( g == 0 ) scale = simParams->lambda; | if ( g == 0 ) scale = simParams->lambda; |
| else if ( g == 1 ) scale = 1. - simParams->lambda; | else if ( g == 1 ) scale = 1. - simParams->lambda; |
| | BigReal fepElecLambdaStart = simParams->fepElecLambdaStart; |
| | scale = (scale <= fepElecLambdaStart)? 0. : \ |
| | (scale - fepElecLambdaStart) / (1. - fepElecLambdaStart); |
| } else if ( lesOn ) { | } else if ( lesOn ) { |
| scale = 1.0 / (double)lesFactor; | scale = 1.0 / (double)lesFactor; |
| } else if ( pairOn ) { | } else if ( pairOn ) { |
| |
| reduction->item(REDUCTION_VIRIAL_SLOW_ZZ) += evir[g][6] * scale; | reduction->item(REDUCTION_VIRIAL_SLOW_ZZ) += evir[g][6] * scale; |
| | |
| double scale2 = 0.; | double scale2 = 0.; |
| if ( fepOn && g == 0 ) scale2 = simParams->lambda2; | if ( fepOn ) { |
| else if ( fepOn && g == 1 ) scale2 = 1. - simParams->lambda2; | if (g == 0 ) scale2 = simParams->lambda2; |
| | else if ( g == 1 ) scale2 = 1. - simParams->lambda2; |
| | BigReal fepElecLambdaStart = simParams->fepElecLambdaStart; |
| | scale2 = (scale2 <= fepElecLambdaStart)? 0. : \ |
| | (scale2 - fepElecLambdaStart) / (1. - fepElecLambdaStart); |
| | } |
| reduction->item(REDUCTION_ELECT_ENERGY_SLOW_F) += evir[g][0] * scale2; | reduction->item(REDUCTION_ELECT_ENERGY_SLOW_F) += evir[g][0] * scale2; |
| } | } |
| reduction->item(REDUCTION_STRAY_CHARGE_ERRORS) += strayChargeErrors; | reduction->item(REDUCTION_STRAY_CHARGE_ERRORS) += strayChargeErrors; |