Merge pull request #694 from akohlmey/bond-gromos

\documentclass[12pt]{article}

\pagestyle{empty}

\begin{document}

$$

   E = K (r^2 - r_0^2)^2

$$

\end{document}

"class2 (ko)"_bond_class2.html,

"fene (iko)"_bond_fene.html,

"fene/expand (o)"_bond_fene_expand.html,

"gromos (o)"_bond_gromos.html,

"harmonic (ko)"_bond_harmonic.html,

"morse (o)"_bond_morse.html,

"nonlinear (o)"_bond_nonlinear.html,

"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

bond_style gromos command :h3

bond_style gromos/omp command :h3

[Syntax:]

bond_style gromos :pre

[Examples:]

bond_style gromos

bond_coeff 5 80.0 1.2 :pre

[Description:]

The {gromos} bond style uses the potential

:c,image(Eqs/bond_gromos.jpg)

where r0 is the equilibrium bond distance.  Note that the usual 1/4

factor is included in K.

The following coefficients must be defined for each bond type via the

"bond_coeff"_bond_coeff.html command as in the example above, or in

the data file or restart files read by the "read_data"_read_data.html

or "read_restart"_read_restart.html commands:

K (energy/distance^4)

r0 (distance) :ul

:line

Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are

functionally the same as the corresponding style without the suffix.

They have been optimized to run faster, depending on your available

hardware, as discussed in "Section 5"_Section_accelerate.html

of the manual.  The accelerated styles take the same arguments and

should produce the same results, except for round-off and precision

issues.

These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,

USER-OMP and OPT packages, respectively.  They are only enabled if

LAMMPS was built with those packages.  See the "Making

LAMMPS"_Section_start.html#start_3 section for more info.

You can specify the accelerated styles explicitly in your input script

by including their suffix, or you can use the "-suffix command-line

switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can

use the "suffix"_suffix.html command in your input script.

See "Section 5"_Section_accelerate.html of the manual for

more instructions on how to use the accelerated styles effectively.

:line

[Restrictions:]

This bond style can only be used if LAMMPS was built with the

MOLECULE package.  See the "Making

LAMMPS"_Section_start.html#start_3 section for more info on packages.

[Related commands:]

"bond_coeff"_bond_coeff.html, "delete_bonds"_delete_bonds.html

[Default:] none

   bond_class2

   bond_fene

   bond_fene_expand

   bond_gromos

   bond_harmonic

   bond_harmonic_shift

   bond_harmonic_shift_cut