This API is currently available in C++ and Python.
class OEMMFFAmber : public OEMolPotential::OEGenericFF2
The OEMMFFAmber class facilitates creation of an instance of a MMFFAmber force field. The MMFFAmber hybrid force field uses MMFF for intramolecular interactions and Amber for intermolecular interactions. In addition, a force field instance can be extended by adding externally defined potential functions.
OEMMFFAmber(const OEChem::OEMolBase& host) OEMMFFAmber(const OEChem::OEMolBase& host, const OEMMFFAmberOptions& options)
Default and copy constructors.
The first constructor creates the force field with default options. The second constructor creates the force field with user specified options. The host referes to the host molecule for the interactions.