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