OEComplexFFTypeΒΆ

This namespace contains constants describing the force field type

MMFF94

Standard MMFF94 force field. Corresponding string value: mmff94

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. Corresponding string value: mmff94s

MMFF_AMBER

A force field that combines MMFF and Amber force fields. In this potential both the protein and ligand internal degrees of freedom are handled by the MMFF94 force field, while protein-ligand interactions are described by Amber force field. Corresponding string value: mmff_amber

MMFFS_AMBER

As above, but with MMFF94S forcefield applied for intramolecular interactions. Corresponding string value: mmffs_amber

FF14SB_PARSLEY

A force field that combines FF14SB and Parsley force fields. In this potential protein internal degrees of freedom are handled by the FF14SB force field and ligand internal degrees of freedom are handled by the Parsley force field. The inter-molecular protein-ligand interactions are described by use of appropriate mixing rules for the individual atom interaction potentials. Corresponding string value: ff14sb_parsley