pair_style momb command
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)
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
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.
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)
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.