pair_style momb command

Syntax

pair_style momb cutoff s6 d
  • cutoff = global cutoff (distance units)
  • s6 = global scaling factor of the exchange-correlation functional used (unitless)
  • d = damping scaling factor of Grimme’s method (unitless)

Examples

pair_style momb 12.0 0.75 20.0
pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5

pair_coeff 1 2 momb 0.0 1.0 1.0 10.2847 2.361

Description

Style momb computes pairwise van der Waals (vdW) and short-range interactions using the Morse potential and (Grimme) method implemented in the Many-Body Metal-Organic (MOMB) force field described comprehensively in (Fichthorn) and (Zhou). Grimme’s method is widely used to correct for dispersion in density functional theory calculations.

_images/pair_momb.jpg

For the momb pair style, the following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data as described below:

  • D0 (energy units)
  • alpha (1/distance units)
  • r0 (distance units)
  • C6 (energy*distance^6 units)
  • Rr (distance units, typically sum of atomic vdW radii)

Restrictions

This style is part of the USER-MISC package. It is only enabled if LAMMPS is built with that package. See the Making of LAMMPS section for more info.