Started writing pair_zhou.txt

"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)

:line

pair_style zhou command :h3

[Syntax:]

pair_style zhou cutoff s6 d :pre

cutoff = global cutoff (distance units)

s6 = global scaling factor of the exchange-correlation functional used

d = damping scaling factor of Grimme's method :ul

[Examples:]

pair_style zhou 12.0 0.75 20.0

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

pair_coeff 1*4 5 zhou 0.0 1.0 1.0 10.2847 2.361

[Description:]

Style {zhou} computes pairwise van der Waals (vdW) interactions using the

"(Grimme)"_#Grimme method implemented in the Many-Body Metal-Organic (MOMB)

force field described extensively in "(Fichthorn)"_#Fichthorn and

"(Zhou)"_#Zhou. This potential is widely used to correct for dispersion

in density functional theory calculations.

:line

: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(Zhou)

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