8.4.1. CHARMM, AMBER, COMPASS, and DREIDING force fields — LAMMPS documentation

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# 8.4.1. CHARMM, AMBER, COMPASS, 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, COMPASS, and DREIDING force fields. Setting coefficients is done either from special sections in an input data file via the read_data command or in the input script with commands like pair_coeff or bond_coeff and so on. See the Tools doc page for additional tools that can use CHARMM, AMBER, or Materials Studio generated files 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. See (Sun) for a description of the COMPASS force field.

The interaction styles listed below compute force field formulas that are consistent with common options in CHARMM or AMBER. See each command’s documentation for the formula it computes.

- bond_style harmonic

- angle_style charmm

- dihedral_style charmmfsh

- dihedral_style charmm

- pair_style lj/charmmfsw/coul/charmmfsh

- pair_style lj/charmmfsw/coul/long

- pair_style lj/charmm/coul/charmm

- pair_style lj/charmm/coul/charmm/implicit

- pair_style lj/charmm/coul/long

- special_bonds charmm

- special_bonds amber

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.

COMPASS is a general force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers which was developed using ab initio and empirical parameterization techniques. See the Tools page for the msi2lmp tool for creating LAMMPS template input and data files from BIOVIA’s Materials Studio files. Please note that the msi2lmp tool is very old and largely unmaintained, so it does not support all features of Materials Studio provided force field files, especially additions during the last decade. You should watch the output carefully and compare results, where possible. See (Sun) for a description of the COMPASS force field.

These interaction styles listed below compute force field formulas that are consistent with the COMPASS force field. See each command’s documentation for the formula it computes.

- bond_style class2

- angle_style class2

- dihedral_style class2

- improper_style class2

- pair_style lj/class2

- pair_style lj/class2/coul/cut

- pair_style lj/class2/coul/long

- special_bonds lj/coul 0 0 1

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

The interaction styles listed below compute force field formulas that are consistent with the DREIDING force field. See each command’s documentation for the formula it computes.

- bond_style harmonic

- bond_style morse

- angle_style cosine/squared

- angle_style harmonic

- angle_style cosine

- angle_style cosine/periodic

- dihedral_style charmm

- improper_style umbrella

- pair_style buck

- pair_style buck/coul/cut

- pair_style buck/coul/long

- pair_style lj/cut

- pair_style lj/cut/coul/cut

- pair_style lj/cut/coul/long

- pair_style hbond/dreiding/lj

- pair_style hbond/dreiding/morse

- special_bonds dreiding

(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).

(Sun) Sun, J. Phys. Chem. B, 102, 7338-7364 (1998).

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