+
+ +
+

pair_style momb command

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+

Syntax

+
pair_style momb cutoff s6 d
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+
+
    +
  • 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.

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