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OEMMFFAmberOptions

Attention

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

class OEMMFFAmberOptions

This class orovides interface to setup options required for OEMMFFAmber initialization.

The OEMMFFAmberOptions class defines the following public methods:

Constructors

OEMMFFAmberOptions()
OEMMFFAmberOptions(const OEMMFFAmberOptions&)

Default and copy constructors.

operator=

OEMMFFAmberOptions &operator=(const OEMMFFAmberOptions &)

GetAmberTerms

unsigned int GetAmberTerms() const

Gets the constant defining what terms of the Amber force field to be used.

GetIntermolecularVdWCutoff

double GetIntermolecularVdWCutoff() const

Gets the intermolecular van der Waals (VdW) cutoff value.

GetMMFFTerms

unsigned int GetMMFFTerms() const

Gets the constant defining what terms of the MMFF force field to be used.

GetUseExternalCharges

bool GetUseExternalCharges() const

Gets flag that defines if external charges defined in the molecule should be used, instead of Amber charges.

GetUseMMFF94s

bool GetUseMMFF94s() const

Gets flag that defines if MMFF94s variation of parameters should be used.

SetAmberTerms

void SetAmberTerms(const unsigned int)

Sets the constant defining what terms of the Amber force field to be used.

SetIntermolecularVdWCutoff

void SetIntermolecularVdWCutoff(const double)

Sets the intermolecular van der Waals (VdW) cutoff value.

SetMMFFTerms

void SetMMFFTerms(const unsigned int)

Sets the constant defining what terms of the MMFF force field to be used.

SetUseExternalCharges

void SetUseExternalCharges(const bool)

Sets flag that defines if external charges defined in the molecule should be used, instead of Amber charges.

SetUseMMFF94s

void SetUseMMFF94s(const bool)

Sets flag that defines if MMFF94s variation of parameters should be used.