Homec4science
Diffusion lammps (master) Browse

lammps/doc/_sources/improper_umbrella.txt
9cf43f2a0b7fmaster

Last Change
Raw File

improper_umbrella.txt
View Options

.. index:: improper_style umbrella
improper_style umbrella command
===============================
improper_style umbrella/omp command
===================================
Syntax
""""""
.. parsed-literal::
improper_style umbrella
Examples
""""""""
.. parsed-literal::
improper_style umbrella
improper_coeff 1 100.0 180.0
Description
"""""""""""
The *umbrella* improper style uses the following potential, which is
commonly referred to as a classic inversion and used in the
:ref:`DREIDING <howto_4>` force field:
.. image:: Eqs/improper_umbrella.jpg
:align: center
where K is the force constant and omega is the angle between the IL
axis and the IJK plane:
.. image:: Eqs/umbrella.jpg
:align: center
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 :ref:`(Mayo) <Mayo>` for a description of the DREIDING force field.
The following coefficients must be defined for each improper type via
the :doc:`improper_coeff <improper_coeff>` command as in the example
above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* omega0 (degrees)
----------
Styles with a *cuda*, *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 :doc:`Section_accelerate <Section_accelerate>`
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 USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
use the :doc:`suffix <suffix>` command in your input script.
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
more instructions on how to use the accelerated styles effectively.
----------
Restrictions
""""""""""""
This improper style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the :ref:`Making LAMMPS <start_3>` section for more info on packages.
Related commands
""""""""""""""""
:doc:`improper_coeff <improper_coeff>`
**Default:** none
----------
.. _Mayo:
**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
(1990),
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
c4science · Help