edit description and add related commands and default (bf560e78) · Commits · 郑智淋 / lammps

doc/src/pair_zhou.txt

+11 −5

Original line number	Diff line number	Diff line
		@@ -25,10 +25,10 @@ pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre

		[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)"_#Zhou4. This potential is widely used to correct for dispersion
		Style {zhou} 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. The Grimme's method is widely used to correct for dispersion
		in density functional theory calculations.

		:c,image(Eqs/pair_zhou.jpg)
		@@ -42,7 +42,7 @@ D0 (energy units)
		alpha (1/distance units)
		r0 (distance units)
		C6 (energy*distance^6 units)
		Rr (distance units) :ul
		Rr (distance units, typically sum of atomic vdW radii) :ul

		:line

		@@ -54,6 +54,12 @@ 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

		:line

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