OEMMFFCoulomb¶

Attention

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

class OEMMFFCoulomb : public OEMolPotential::OEMolFunc1


The OEMMFFCoulomb class defines electrostatics interactions using the functional forms used in MMFF94 force field. The function can be initialized with partial charges defined in MMFF94 (OEMMFFParams) or MMFF94s (OEMMFF94sParams) force field, or a different set of user defined parameters (OEFFParams) during construction.

The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The OEMMFFCoulomb class defines the following additional public methods:

Constructors¶

OEMMFFCoulomb(const OEMMFFCoulomb &)
OEMMFFCoulomb(const OEMolPotential::OEFFParams &, double dielectric=1.0)


Default and copy constructors.

Constructs an OEMMFFBend instance using the specified set of parameters.

The dielectric constant is set to 1.0 by default, but alternate non-zero dielectric values may be set using the second argument of the constructor.

operator=¶

OEMMFFCoulomb &operator=(const OEMMFFCoulomb &)


The assignment operator.

GetDielectric¶

double GetDielectric() const


Returns the current value set for the dielectric constant.

GetExponent¶

double GetExponent() const


Returns the current value set for the exponent of a distance dependent dielectric. Values other than 1.0 are however not recommended, because a distance dependent dielectric is not a physically sound model.

Set¶

bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>&)


This method can be used for interaction-level control of the electrostatic term. Interactions between two atoms are only included if the test of the binary predicate with both atoms returns true. The Set method must be called before the Setup for it to be effective.

SetDielectric¶

bool SetDielectric(double)


Sets the dielectric constant used for computing electrostatic interactions. Dielectric constant must be set prior to calling OEMolFunc::Setup.

SetExponent¶

bool SetExponent(double)


Sets distance exponent used for computing electrostatic interactions. Exponent must be set prior to calling OEMolFunc::Setup.