56 |
|
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
57 |
|
DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
58 |
|
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
59 |
– |
DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
59 |
|
DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
60 |
|
DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
61 |
|
} |