51 |
|
DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
52 |
|
DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
53 |
|
DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
54 |
+ |
DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
55 |
|
DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
56 |
|
DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
57 |
|
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |