Update docs: bond_fene_expand
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\documentclass[12pt]{article}
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\begin{document}
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$$
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E = -0.5 K R_0^2
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\ln \left[1 -\left( \frac{\left(r - \Delta\right)}{R_0}\right)^2 \right] +
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4 \epsilon \left[ \left(\frac{\sigma}{\left(r -
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\Delta\right)}\right)^{12} - \left(\frac{\sigma}{\left(r -
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\Delta\right)}\right)^6 \right] + \epsilon
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$$
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\end{document}
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.. index:: bond\_style fene/expand
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.. index:: bond_style fene/expand
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bond\_style fene/expand command
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===============================
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bond_style fene/expand command
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==============================
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bond\_style fene/expand/omp command
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===================================
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bond_style fene/expand/omp 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 fene/expand
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@ -18,7 +18,7 @@ Examples
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""""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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bond_style fene/expand
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bond_coeff 1 30.0 1.5 1.0 1.0 0.5
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@ -28,29 +28,30 @@ Description
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The *fene/expand* bond style uses the potential
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.. image:: Eqs/bond_fene_expand.jpg
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:align: center
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.. math::
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E = -0.5 K R_0^2 \ln \left[1 -\left( \frac{\left(r - \Delta\right)}{R_0}\right)^2 \right] + 4 \epsilon \left[ \left(\frac{\sigma}{\left(r - \Delta\right)}\right)^{12} - \left(\frac{\sigma}{\left(r - \Delta\right)}\right)^6 \right] + \epsilon
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to define a finite extensible nonlinear elastic (FENE) potential
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:ref:`(Kremer) <feneexpand-Kremer>`, used for bead-spring polymer models. The first
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term is attractive, the 2nd Lennard-Jones term is repulsive.
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The *fene/expand* bond style is similar to *fene* except that an extra
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shift factor of delta (positive or negative) is added to *r* to
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shift factor of :math:`\Delta` (positive or negative) is added to :math:`r` to
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effectively change the bead size of the bonded atoms. The first term
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now extends to R0 + delta and the 2nd term is cutoff at 2\^(1/6) sigma
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+ delta.
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now extends to :math:`R_0 + \Delta` and the 2nd term is cutoff at :math:`2^\frac{1}{6} \sigma + \Delta`.
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The following coefficients must be defined for each bond type via the
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:doc:`bond\_coeff <bond_coeff>` command as in the example above, or in
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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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* epsilon (energy)
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* sigma (distance)
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* delta (distance)
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* :math:`K` (energy/distance\^2)
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* :math:`R_0` (distance)
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* :math:`\epsilon` (energy)
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* :math:`\sigma` (distance)
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* :math:`\Delta` (distance)
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----------
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@ -106,8 +107,3 @@ Related commands
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**(Kremer)** Kremer, Grest, J Chem Phys, 92, 5057 (1990).
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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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