8.5.1. CHARMM, AMBER, and DREIDING force fields

A force field has 2 parts: the formulas that define it and the coefficients used for a particular system. Here we only discuss formulas implemented in LAMMPS that correspond to formulas commonly used in the CHARMM, AMBER, and DREIDING force fields. Setting coefficients is done in the input data file via the read_data command or in the input script with commands like pair_coeff or bond_coeff. See the Tools doc page for additional tools that can use CHARMM or AMBER to assign force field coefficients and convert their output into LAMMPS input.

See (MacKerell) for a description of the CHARMM force field. See (Cornell) for a description of the AMBER force field.

These style choices compute force field formulas that are consistent with common options in CHARMM or AMBER. See each command’s documentation for the formula it computes.

Note

For CHARMM, newer charmmfsw or charmmfsh styles were released in March 2017. We recommend they be used instead of the older charmm styles. See discussion of the differences on the pair charmm and dihedral charmm doc pages.

DREIDING is a generic force field developed by the Goddard group at Caltech and is useful for predicting structures and dynamics of organic, biological and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and geometry parameters based on simple hybridization considerations, rather than individual force constants and geometric parameters that depend on the particular combinations of atoms involved in the bond, angle, or torsion terms. DREIDING has an explicit hydrogen bond term to describe interactions involving a hydrogen atom on very electronegative atoms (N, O, F).

See (Mayo) for a description of the DREIDING force field

These style choices compute force field formulas that are consistent with the DREIDING force field. See each command’s documentation for the formula it computes.


(MacKerell) MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).

(Cornell) Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).

(Mayo) Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909 (1990).