Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/doc/src/improper_umbrella.txt
7d70a5982721lammm-master-deprecated

Last Change
Raw File

improper_umbrella.txt
View Options

"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
improper_style umbrella command :h3
improper_style umbrella/omp command :h3
[Syntax:]
improper_style umbrella :pre
[Examples:]
improper_style umbrella
improper_coeff 1 100.0 180.0 :pre
[Description:]
The {umbrella} improper style uses the following potential, which is
commonly referred to as a classic inversion and used in the
"DREIDING"_Section_howto.html#howto_4 force field:
:c,image(Eqs/improper_umbrella.jpg)
where K is the force constant and omega is the angle between the IL
axis and the IJK plane:
:c,image(Eqs/umbrella.jpg)
If omega0 = 0 the potential term has a minimum for the planar
structure. Otherwise it has two minima at +/- omega0, with a barrier
in between.
See "(Mayo)"_#umbrella-Mayo for a description of the DREIDING force field.
The following coefficients must be defined for each improper type via
the "improper_coeff"_improper_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)
omega0 (degrees) :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_accelerate"_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_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line
[Restrictions:]
This improper style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the "Making
LAMMPS"_Section_start.html#start_3 section for more info on packages.
[Related commands:]
"improper_coeff"_improper_coeff.html
[Default:] none
:line
:link(umbrella-Mayo)
[(Mayo)] Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
(1990),
c4science · Help