Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417

\documentclass[12pt,fleqn]{article}

\usepackage{amsmath}

\thispagestyle{empty}

\begin{document}

\setlength{\jot}{2ex}

\begin{gather*}

  E = D_0 [\exp^{-2 \alpha (r-r_0)} - 2\exp^{-\alpha (r-r_0)}] - s_6 \frac{C_6}{r^6} f_{damp}(r,R_r) \\

  f_{damp}(r,R_r) = \frac{1}{1 + \exp^{-d(r/R_r - 1)}}

\end{gather*}

\end{document}

 No newline at end of file

"table/rx"_pair_table_rx.html,

"tersoff/table (o)"_pair_tersoff.html,

"thole"_pair_thole.html,

"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c)

"tip4p/long/soft (o)"_pair_lj_soft.html,

"zhou"_pair_zhou.html :tb(c=4,ea=c)

:line

"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 (unitless)

d = damping scaling factor of Grimme's method (unitless) :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 :pre

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

in density functional theory calculations.

:c,image(Eqs/pair_zhou.jpg)

For the {zhou} 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) :ul

: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).

   pair_yukawa_colloid

   pair_zbl

   pair_zero

   pair_zhou

END_RST -->