pair_zhou.txt
52987a36158blammm-devel

pair_zhou.txt
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			"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).