--- trunk/src/io/ForceFieldOptions.cpp 2006/06/01 18:06:33 980 +++ trunk/src/io/ForceFieldOptions.cpp 2006/06/05 18:24:45 981 @@ -55,8 +55,10 @@ namespace oopse { 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(electrostatic14scale, "electrostatic-14-scale", 0.0) DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); + DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); + DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); } @@ -71,6 +73,8 @@ namespace oopse { fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; }else if(DistanceMix == "GEOMETRIC"){ fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; + }else if(DistanceMix == "CUBIC"){ + fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; }else{ fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; } @@ -80,6 +84,8 @@ namespace oopse { fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; }else if(EnergyMix == "GEOMETRIC"){ fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + }else if(EnergyMix == "HHG"){ + fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; }else{ fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; }