| version 1.1088 | version 1.1089 |
|---|
| |
| BigReal ComputeNonbondedUtil::lambda; | BigReal ComputeNonbondedUtil::lambda; |
| BigReal ComputeNonbondedUtil::lambda2; | BigReal ComputeNonbondedUtil::lambda2; |
| BigReal ComputeNonbondedUtil::fepVdwShiftCoeff; | BigReal ComputeNonbondedUtil::fepVdwShiftCoeff; |
| BigReal ComputeNonbondedUtil::fepVdwScaleExp; | BigReal ComputeNonbondedUtil::fepVdwLambdaEnd; |
| | BigReal ComputeNonbondedUtil::fepElecLambdaStart; |
| //fepe | //fepe |
| Bool ComputeNonbondedUtil::lesOn; | Bool ComputeNonbondedUtil::lesOn; |
| int ComputeNonbondedUtil::lesFactor; | int ComputeNonbondedUtil::lesFactor; |
| |
| lesOn = simParams->lesOn; | lesOn = simParams->lesOn; |
| lesScaling = lesFactor = 0; | lesScaling = lesFactor = 0; |
| fepVdwShiftCoeff = simParams->fepVdwShiftCoeff; | fepVdwShiftCoeff = simParams->fepVdwShiftCoeff; |
| fepVdwScaleExp = simParams->fepVdwScaleExp; | fepVdwLambdaEnd = simParams->fepVdwLambdaEnd; |
| | fepElecLambdaStart = simParams->fepElecLambdaStart; |
| | |
| delete [] lambda_table; | delete [] lambda_table; |
| lambda_table = 0; | lambda_table = 0; |