Update docs: bond_harmonic_shift

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Richard Berger
2019-11-16 19:36:17 -05:00
parent 41c0d69050
commit fed5d07aa7
4 changed files with 17 additions and 105 deletions

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\documentclass[12pt]{article}
\begin{document}
$$
E = \frac{Umin}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right]
$$
\end{document}

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.. index:: bond\_style harmonic/shift
.. index:: bond_style harmonic/shift
bond\_style harmonic/shift command
==================================
bond_style harmonic/shift command
=================================
bond\_style harmonic/shift/omp command
======================================
bond_style harmonic/shift/omp command
=====================================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style harmonic/shift
@ -18,7 +18,7 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style harmonic/shift
bond_coeff 5 10.0 0.5 1.0
@ -29,23 +29,25 @@ Description
The *harmonic/shift* bond style is a shifted harmonic bond that uses
the potential
.. image:: Eqs/bond_harmonic_shift.jpg
:align: center
.. math::
where r0 is the equilibrium bond distance, and rc the critical distance.
The potential is -Umin at r0 and zero at rc. The spring constant is
k = Umin / [ 2 (r0-rc)\^2].
E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right]
where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the critical distance.
The potential is :math:`-U_{\text{min}}` at :math:`r0` and zero at :math:`r_c`. The spring constant is
:math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`.
The following coefficients must be defined for each bond type via the
:doc:`bond\_coeff <bond_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:
* Umin (energy)
* :math:`U_{\text{min}}` (energy)
* r0 (distance)
* :math:`r_0` (distance)
* rc (distance)
* :math:`r_c` (distance)
----------
@ -88,8 +90,3 @@ Related commands
:doc:`bond\_harmonic <bond_harmonic>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html