OEForceFieldTypeΒΆ

This namespace contains constants describing the force field type

MMFF94

Standard MMFF94 force-field.

MMFF94S

A version of MMFF94 with modified out-of-plane and torsional parameters. This force-field describes time-averaged structures mainly for trigonal nitrogen centers.

MMFF_AMBER

A combined force field which can be used for the optimization of the ligand in the rigid protein only. Can’t be applied for free ligand. In this potential ligand internal degrees of freedom are handled by the MMFF94 force field, while protein-ligand interactions (vdW and Coulomb) are described by Amber force field.

MMFFS_AMBER

As above, but with MMFF94S forcefield applied for ligand intramolecular interactions.

MMFF_IEFF

A combined force field which can be used for the optimization of the ligand inside a protein receptor or for the optimization of a cluster of molecules. In this force field ligand internal molecular degrees of freedom are handled by the MMFF94, while all intermolecular interactions are calculated with the IEFF potential described in [Hamaguchi-2012].

MMFFS_IEFF

As above, but with the MMFF94S forcefield applied for all intramolecular interactions.