Homec4science
Diffusion lammps (master) Browse

lammps/doc/_sources/dihedral_opls.txt
1d9d6f924170master

Last Change
Raw File

dihedral_opls.txt
View Options

.. index:: dihedral_style opls
dihedral_style opls command
===========================
dihedral_style opls/intel command
=================================
dihedral_style opls/kk command
==============================
dihedral_style opls/omp command
===============================
Syntax
""""""
.. parsed-literal::
dihedral_style opls
Examples
""""""""
.. parsed-literal::
dihedral_style opls
dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
Description
"""""""""""
The *opls* dihedral style uses the potential
.. image:: Eqs/dihedral_opls.jpg
:align: center
Note that the usual 1/2 factor is not included in the K values.
This dihedral potential is used in the OPLS force field and is
described in :ref:`(Watkins) <Watkins>`.
The following coefficients must be defined for each dihedral type via the
:doc:`dihedral_coeff <dihedral_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:
* K1 (energy)
* K2 (energy)
* K3 (energy)
* K4 (energy)
----------
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 dihedral 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:`dihedral_coeff <dihedral_coeff>`
**Default:** none
----------
.. _Watkins:
**(Watkins)** Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
c4science · Help