--- trunk/src/io/ForceFieldOptions.cpp 2006/07/16 02:46:27 1004 +++ trunk/src/io/ForceFieldOptions.cpp 2006/09/22 22:19:59 1050 @@ -56,7 +56,6 @@ namespace oopse { 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); } @@ -69,6 +68,7 @@ namespace oopse { fortranForceOptions.GayBerneMu = this->getGayBerneMu(); fortranForceOptions.GayBerneNu = this->getGayBerneNu(); + std::string DistanceMix = this->getDistanceMixingRule(); toUpper(DistanceMix); if(DistanceMix == "ARITHMETIC"){