OEMMFFAmberOptions

Attention

This API is currently available in C++ and Python.

class OEMMFFAmberOptions : public OESystem::OEOptions

Encapsulates the options that control the initialization of OEMMFFAmber.

Constructors

OEMMFFAmberOptions() -> OEMMFFAmberOptions
OEMMFFAmberOptions(arg2: OEMMFFAmberOptions) -> OEMMFFAmberOptions

Default and copy constructors.

CreateCopy() -> OEMMFFAmberOptions

Returns a pointer to a copy of the options object.

GetAmberTerms() -> int

Gets the constant defining which Amber force field terms to include.

GetIntermolecularVdWCutoff() -> float

Gets the cutoff distance (in Angstroms) used for intermolecular van der Waals interactions.

GetMMFFTerms() -> int

Gets the constant defining which MMFF force field terms to include.

GetUseExternalCharges() -> bool

Gets the flag that controls whether partial charges already present on the molecule are used instead of MMFF-derived charges.

GetUseMMFF94s() -> bool

Gets the flag that controls whether the MMFF94s variant of parameters is used.

SetAmberTerms(value: int) -> bool

Sets the constant defining which Amber force field terms to include.

SetIntermolecularVdWCutoff(value: float) -> bool

Sets the cutoff distance (in Angstroms) used for intermolecular van der Waals interactions.

SetMMFFTerms(value: int) -> bool

Sets the constant defining which MMFF force field terms to include.

SetUseExternalCharges(value: bool) -> bool

Sets the flag that controls whether partial charges already present on the molecule are used instead of MMFF-derived charges.

SetUseMMFF94s(value: bool) -> bool

Sets the flag that controls whether the MMFF94s variant of parameters is used.