--- trunk/src/io/ForceFieldOptions.cpp 2006/06/06 17:43:28 983 +++ trunk/src/io/ForceFieldOptions.cpp 2007/07/06 18:14:35 1150 @@ -51,12 +51,12 @@ namespace oopse { DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); + DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) - DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); } @@ -69,7 +69,6 @@ namespace oopse { fortranForceOptions.GayBerneMu = this->getGayBerneMu(); fortranForceOptions.GayBerneNu = this->getGayBerneNu(); - std::cout << "GBM = " << fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu << std::endl; std::string DistanceMix = this->getDistanceMixingRule(); toUpper(DistanceMix);