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Update docs: bond_table

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Richard Berger
2019-11-16 22:51:46 -05:00
parent 1b4e84de94
commit ff9f93bbf6
2 changed files with 13 additions and 181 deletions
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doc/src/bond_table.rst
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@ -1,16 +1,16 @@
.. index:: bond\_style table
.. index:: bond_style table
bond\_style table command
=========================
bond_style table command
========================
bond\_style table/omp command
=============================
bond_style table/omp command
============================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style table style N
@ -21,7 +21,7 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style table linear 1000
bond_coeff 1 file.table ENTRY1
@ -31,14 +31,14 @@ Description
Style *table* creates interpolation tables of length *N* from bond
potential and force values listed in a file(s) as a function of bond
length. The files are read by the :doc:`bond\_coeff <bond_coeff>`
length. The files are read by the :doc:`bond_coeff <bond_coeff>`
command.
The interpolation tables are created by fitting cubic splines to the
file values and interpolating energy and force values at each of *N*
distances. During a simulation, these tables are used to interpolate
energy and force values as needed. The interpolation is done in one
of 2 styles: *linear* or *spline*\ .
of 2 styles: *linear* or *spline*.
For the *linear* style, the bond length is used to find 2 surrounding
table values from which an energy or force is computed by linear
@ -50,7 +50,7 @@ used to find the appropriate set of coefficients which are used to
evaluate a cubic polynomial which computes the energy or force.
The following coefficients must be defined for each bond type via the
:doc:`bond\_coeff <bond_coeff>` command as in the example above.
:doc:`bond_coeff <bond_coeff>` command as in the example above.
* filename
* keyword
@ -84,14 +84,14 @@ A section begins with a non-blank line whose 1st character is not a
between sections. The first line begins with a keyword which
identifies the section. The line can contain additional text, but the
initial text must match the argument specified in the
:doc:`bond\_coeff <bond_coeff>` command. The next line lists (in any
:doc:`bond_coeff <bond_coeff>` command. The next line lists (in any
order) one or more parameters for the table. Each parameter is a
keyword followed by one or more numeric values.
The parameter "N" is required and its value is the number of table
entries that follow. Note that this may be different than the *N*
specified in the :doc:`bond\_style table <bond_style>` command. Let
Ntable = *N* in the bond\_style command, and Nfile = "N" in the
Ntable = *N* in the bond_style command, and Nfile = "N" in the
tabulated file. What LAMMPS does is a preliminary interpolation by
creating splines using the Nfile tabulated values as nodal points. It
uses these to interpolate as needed to generate energy and force
@ -173,11 +173,6 @@ info.
Related commands
""""""""""""""""
:doc:`bond\_coeff <bond_coeff>`, :doc:`delete\_bonds <delete_bonds>`
:doc:`bond_coeff <bond_coeff>`, :doc:`delete_bonds <delete_bonds>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html