Syntax:
pair_style momb cutoff s6 d
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.
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:
Restrictions:
This style is part of the USER-MISC package. It is only enabled if LAMMPS is built with that package. See the Build package doc page on for more info.
Related commands:
Default: none
(Grimme) Grimme, J Comput Chem, 27(15), 1787-1799 (2006).
(Fichthorn) Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016).
(Zhou) Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014).