Attention
This API is currently available in C++ and Python.
class OEMMFFAmberOptions
This class orovides interface to setup options required for OEMMFFAmber initialization.
OEMMFFAmberOptions()
OEMMFFAmberOptions(const OEMMFFAmberOptions&)
Default and copy constructors.
OEMMFFAmberOptions &operator=(const OEMMFFAmberOptions &)
unsigned int GetAmberTerms() const
Gets the constant defining what terms of the Amber force field to be used.
double GetIntermolecularVdWCutoff() const
Gets the intermolecular van der Waals (VdW) cutoff value.
unsigned int GetMMFFTerms() const
Gets the constant defining what terms of the MMFF force field to be used.
bool GetUseExternalCharges() const
Gets flag that defines if external charges defined in the molecule should be used, instead of Amber charges.
bool GetUseMMFF94s() const
Gets flag that defines if MMFF94s variation of parameters should be used.
void SetAmberTerms(const unsigned int)
Sets the constant defining what terms of the Amber force field to be used.
void SetIntermolecularVdWCutoff(const double)
Sets the intermolecular van der Waals (VdW) cutoff value.
void SetMMFFTerms(const unsigned int)
Sets the constant defining what terms of the MMFF force field to be used.
void SetUseExternalCharges(const bool)
Sets flag that defines if external charges defined in the molecule should be used, instead of Amber charges.
void SetUseMMFF94s(const bool)
Sets flag that defines if MMFF94s variation of parameters should be used.