"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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pair_style momb command :h3

[Syntax:]

pair_style momb cutoff s6 d :pre

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) :ul

[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 :pre

pair_coeff 1 2 momb 0.0 1.0 1.0 10.2847 2.361 :pre

[Description:]

Style {momb} computes pairwise van der Waals (vdW) and short-range
interactions using the Morse potential and "(Grimme)"_#Grimme method
implemented in the Many-Body Metal-Organic (MOMB) force field
described comprehensively in "(Fichthorn)"_#Fichthorn and
"(Zhou)"_#Zhou4. Grimme's method is widely used to correct for
dispersion in density functional theory calculations.

:c,image(Eqs/pair_momb.jpg)

For the {momb} pair style, the following coefficients must be defined
for each pair of atoms types via the "pair_coeff"_pair_coeff.html
command as in the examples above, or in the data file or restart files
read by the "read_data"_read_data.html 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) :ul

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[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_start.html#start_3 section for more info.

[Related commands:]

"pair_coeff"_pair_coeff.html, "pair_style morse"_pair_morse.html

[Default:] none

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:link(Grimme)
[(Grimme)] Grimme, J Comput Chem, 27(15), 1787-1799 (2006).

:link(Fichthorn)
[(Fichthorn)] Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016).

:link(Zhou4)
[(Zhou)] Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014).
