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.

SMIRNOFF99FROSST

SMIRNOFF99FROSST force field.

PARSLEY_OPENFF100

Parsley OpenFF1.0.0 force field.

PARSLEY_OPENFF111

Parsley OpenFF1.1.1 force field.

PARSLEY_OPENFF121

Parsley OpenFF1.2.1 force field.

FF14SB_SMIRNOFF

Combined Amber/ff14SB - PARSLEY_OPENFF121 force field which might be used to optimize a part of protein including cofactor. Protein part will be described with Amber/ff14SB parameters while cofactor with PARSLEY_OPENFF121.

Note

Using SMIRNOFF99FROSST, PARSLEY_OPENFF100, PARSLEY_OPENFF111, PARSLEY_OPENFF121 and FF14SB_SMIRNOFF force fields requires that the input molecule(s) have assigned atomic partial charges. For small molecules we recommend using AMABCC-ELF10 partial charges while for proteins we suggest using AMBER partial charges.