"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)

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improper_style harmonic command :h3
improper_style harmonic/intel command :h3
improper_style harmonic/kk command :h3
improper_style harmonic/omp command :h3

[Syntax:]

improper_style harmonic :pre

[Examples:]

improper_style harmonic
improper_coeff 1 100.0 0 :pre

[Description:]

The {harmonic} improper style uses the potential

:c,image(Eqs/improper_harmonic.jpg)

where X is the improper angle, X0 is its equilibrium value, and K is a
prefactor.  Note that the usual 1/2 factor is included in K.

If the 4 atoms in an improper quadruplet (listed in the data file read
by the "read_data"_read_data.html command) are ordered I,J,K,L then X
is the angle between the plane of I,J,K and the plane of J,K,L.
Alternatively, you can think of atoms J,K,L as being in a plane, and
atom I above the plane, and X as a measure of how far out-of-plane I
is with respect to the other 3 atoms.

Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.

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/radian^2)
X0 (degrees) :ul

X0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.

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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 on the "Speed packages"_Speed_packages.html doc
page.  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 "Build
package"_Build_package.html doc page 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"_Run_options.html when you invoke LAMMPS, or you can use the
"suffix"_suffix.html command in your input script.

See the "Speed packages"_Speed_packages.html doc page for more
instructions on how to use the accelerated styles effectively.

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[Restrictions:]

This improper style can only be used if LAMMPS was built with the
MOLECULE package.  See the "Build package"_Build_package.html doc page
for more info.

[Related commands:]

"improper_coeff"_improper_coeff.html

[Default:] none
