Update docs: bond_mm3

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Richard Berger
2019-11-16 19:59:59 -05:00
parent 7aa74ac250
commit 64c31b377e
4 changed files with 12 additions and 82 deletions

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\documentclass[12pt]{article}
\begin{document}
\thispagestyle{empty}
$$
E = K (r - r_0)^2 \left[ 1 - 2.55(r-r_0) + (7/12) 2.55^2(r-r_0)^2 \right]
$$
\end{document}

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@ -1,13 +1,13 @@
.. index:: bond\_style mm3
.. index:: bond_style mm3
bond\_style mm3 command
=======================
bond_style mm3 command
======================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style mm3
@ -15,7 +15,7 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style mm3
bond_coeff 1 100.0 107.0
@ -26,10 +26,12 @@ Description
The *mm3* bond style uses the potential that is anharmonic in the bond
as defined in :ref:`(Allinger) <mm3-allinger1989>`
.. image:: Eqs/bond_mm3.jpg
:align: center
.. math::
where r0 is the equilibrium value of the bond, and K is a
E = K (r - r_0)^2 \left[ 1 - 2.55(r-r_0) + (7/12) 2.55^2(r-r_0)^2 \right]
where :math:`r_0` is the equilibrium value of the bond, and :math:`K` is a
prefactor. The anharmonic prefactors have units angstrom\^(-n):
-2.55 angstrom\^(-1) and (7/12)2.55\^2 angstrom\^(-2). The code takes
care of the necessary unit conversion for these factors internally.
@ -41,8 +43,8 @@ The following coefficients must be defined for each bond type via the
the data file or restart files read by the :doc:`read\_data <read_data>`
or :doc:`read\_restart <read_restart>` commands:
* K (energy/distance\^2)
* r0 (distance)
* :math:`K` (energy/distance\^2)
* :math:`r_0` (distance)
Restrictions
""""""""""""
@ -69,8 +71,3 @@ Related commands
**(Allinger)** Allinger, Yuh, Lii, JACS, 111(23), 8551-8566
(1989),
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html