Update docs: angle_style
This commit is contained in:
Richard Berger
@ -1,13 +1,13 @@
|
||||
.. index:: angle\_style
|
||||
.. index:: angle_style
|
||||
|
||||
angle\_style command
|
||||
====================
|
||||
angle_style command
|
||||
===================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style style
|
||||
|
||||
@ -17,7 +17,7 @@ Examples
|
||||
""""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style harmonic
|
||||
angle_style charmm
|
||||
@ -29,19 +29,19 @@ Description
|
||||
Set the formula(s) LAMMPS uses to compute angle interactions between
|
||||
triplets of atoms, which remain in force for the duration of the
|
||||
simulation. The list of angle triplets is read in by a
|
||||
:doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>` command
|
||||
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>` command
|
||||
from a data or restart file.
|
||||
|
||||
Hybrid models where angles are computed using different angle
|
||||
potentials can be setup using the *hybrid* angle style.
|
||||
|
||||
The coefficients associated with a angle style can be specified in a
|
||||
data or restart file or via the :doc:`angle\_coeff <angle_coeff>` command.
|
||||
data or restart file or via the :doc:`angle_coeff <angle_coeff>` command.
|
||||
|
||||
All angle potentials store their coefficient data in binary restart
|
||||
files which means angle\_style and :doc:`angle\_coeff <angle_coeff>`
|
||||
files which means angle_style and :doc:`angle_coeff <angle_coeff>`
|
||||
commands do not need to be re-specified in an input script that
|
||||
restarts a simulation. See the :doc:`read\_restart <read_restart>`
|
||||
restarts a simulation. See the :doc:`read_restart <read_restart>`
|
||||
command for details on how to do this. The one exception is that
|
||||
angle\_style *hybrid* only stores the list of sub-styles in the restart
|
||||
file; angle coefficients need to be re-specified.
|
||||
@ -49,7 +49,7 @@ file; angle coefficients need to be re-specified.
|
||||
.. note::
|
||||
|
||||
When both an angle and pair style is defined, the
|
||||
:doc:`special\_bonds <special_bonds>` command often needs to be used to
|
||||
:doc:`special_bonds <special_bonds>` command often needs to be used to
|
||||
turn off (or weight) the pairwise interaction that would otherwise
|
||||
exist between 3 bonded atoms.
|
||||
|
||||
@ -62,11 +62,11 @@ between the 3 atoms in the angle.
|
||||
|
||||
Here is an alphabetic list of angle styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes and coefficients
|
||||
specified by the associated :doc:`angle\_coeff <angle_coeff>` command.
|
||||
specified by the associated :doc:`angle_coeff <angle_coeff>` command.
|
||||
|
||||
Click on the style to display the formula it computes, any additional
|
||||
arguments specified in the angle\_style command, and coefficients
|
||||
specified by the associated :doc:`angle\_coeff <angle_coeff>` command.
|
||||
specified by the associated :doc:`angle_coeff <angle_coeff>` command.
|
||||
|
||||
There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
|
||||
@ -115,17 +115,12 @@ individual bond potentials tell if it is part of a package.
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
:doc:`angle\_coeff <angle_coeff>`
|
||||
:doc:`angle_coeff <angle_coeff>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style none
|
||||
|
||||
|
||||
.. _lws: http://lammps.sandia.gov
|
||||
.. _ld: Manual.html
|
||||
.. _lc: Commands_all.html
|
||||
|
||||
@ -1,112 +0,0 @@
|
||||
"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)
|
||||
|
||||
:line
|
||||
|
||||
angle_style command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
angle_style style :pre
|
||||
|
||||
style = {none} or {hybrid} or {charmm} or {class2} or {cosine} or \
|
||||
{cosine/squared} or {harmonic} :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
angle_style harmonic
|
||||
angle_style charmm
|
||||
angle_style hybrid harmonic cosine :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
Set the formula(s) LAMMPS uses to compute angle interactions between
|
||||
triplets of atoms, which remain in force for the duration of the
|
||||
simulation. The list of angle triplets is read in by a
|
||||
"read_data"_read_data.html or "read_restart"_read_restart.html command
|
||||
from a data or restart file.
|
||||
|
||||
Hybrid models where angles are computed using different angle
|
||||
potentials can be setup using the {hybrid} angle style.
|
||||
|
||||
The coefficients associated with a angle style can be specified in a
|
||||
data or restart file or via the "angle_coeff"_angle_coeff.html command.
|
||||
|
||||
All angle potentials store their coefficient data in binary restart
|
||||
files which means angle_style and "angle_coeff"_angle_coeff.html
|
||||
commands do not need to be re-specified in an input script that
|
||||
restarts a simulation. See the "read_restart"_read_restart.html
|
||||
command for details on how to do this. The one exception is that
|
||||
angle_style {hybrid} only stores the list of sub-styles in the restart
|
||||
file; angle coefficients need to be re-specified.
|
||||
|
||||
NOTE: When both an angle and pair style is defined, the
|
||||
"special_bonds"_special_bonds.html command often needs to be used to
|
||||
turn off (or weight) the pairwise interaction that would otherwise
|
||||
exist between 3 bonded atoms.
|
||||
|
||||
In the formulas listed for each angle style, {theta} is the angle
|
||||
between the 3 atoms in the angle.
|
||||
|
||||
:line
|
||||
|
||||
Here is an alphabetic list of angle styles defined in LAMMPS. Click on
|
||||
the style to display the formula it computes and coefficients
|
||||
specified by the associated "angle_coeff"_angle_coeff.html command.
|
||||
|
||||
Click on the style to display the formula it computes, any additional
|
||||
arguments specified in the angle_style command, and coefficients
|
||||
specified by the associated "angle_coeff"_angle_coeff.html command.
|
||||
|
||||
There are also additional accelerated pair styles included in the
|
||||
LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
|
||||
The individual style names on the "Commands
|
||||
angle"_Commands_bond.html#angle doc page are followed by one or more
|
||||
of (g,i,k,o,t) to indicate which accelerated styles exist.
|
||||
|
||||
"none"_angle_none.html - turn off angle interactions
|
||||
"zero"_angle_zero.html - topology but no interactions
|
||||
"hybrid"_angle_hybrid.html - define multiple styles of angle interactions :ul
|
||||
|
||||
"charmm"_angle_charmm.html - CHARMM angle
|
||||
"class2"_angle_class2.html - COMPASS (class 2) angle
|
||||
"class2/p6"_angle_class2.html - COMPASS (class 2) angle expanded to 6th order
|
||||
"cosine"_angle_cosine.html - angle with cosine term
|
||||
"cosine/buck6d"_angle_cosine_buck6d.html - same as cosine with Buckingham term between 1-3 atoms
|
||||
"cosine/delta"_angle_cosine_delta.html - angle with difference of cosines
|
||||
"cosine/periodic"_angle_cosine_periodic.html - DREIDING angle
|
||||
"cosine/shift"_angle_cosine_shift.html - angle cosine with a shift
|
||||
"cosine/shift/exp"_angle_cosine_shift_exp.html - cosine with shift and exponential term in spring constant
|
||||
"cosine/squared"_angle_cosine_squared.html - angle with cosine squared term
|
||||
"cross"_angle_cross.html - cross term coupling angle and bond lengths
|
||||
"dipole"_angle_dipole.html - angle that controls orientation of a point dipole
|
||||
"fourier"_angle_fourier.html - angle with multiple cosine terms
|
||||
"fourier/simple"_angle_fourier_simple.html - angle with a single cosine term
|
||||
"harmonic"_angle_harmonic.html - harmonic angle
|
||||
"mm3"_angle_mm3.html - anharmonic angle
|
||||
"quartic"_angle_quartic.html - angle with cubic and quartic terms
|
||||
"sdk"_angle_sdk.html - harmonic angle with repulsive SDK pair style between 1-3 atoms
|
||||
"table"_angle_table.html - tabulated by angle :ul
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
Angle styles can only be set for atom_styles that allow angles to be
|
||||
defined.
|
||||
|
||||
Most angle styles are part of the MOLECULE package. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Build
|
||||
package"_Build_package.html doc page for more info. The doc pages for
|
||||
individual bond potentials tell if it is part of a package.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"angle_coeff"_angle_coeff.html
|
||||
|
||||
[Default:]
|
||||
|
||||
angle_style none :pre
|
||||
Reference in New Issue
Block a user