Added a doc page for the fix polarize/*
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doc/src/fix_polarize.rst
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doc/src/fix_polarize.rst
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.. index:: fix polarize/bem/icc
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.. index:: fix polarize/bem/gmres
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.. index:: fix polarize/functional
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fix polarize command
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===================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID polarize nevery tolerance ...
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* polarize/bem/icc, polarize/bem/gmres, or polarize/functional = style name of this fix command
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* Nevery = this fixed is invoked every this many timesteps
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* tolerance = the tolerance for the iterative solver to stop
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix 1 all polarize/bem/icc 1 0.0001
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fix 2 all polarize/bem/gmres 5 0.0001
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fix 3 all polarize/bem/functional 1 0.0001
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Description
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"""""""""""
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The three fix polarize in the USER-DIELECTRIC package compute the induced charges
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at the interface between two impermeable media with different dielectric
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constants.
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There are some example scripts for using this package with LAMMPS in the
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examples/USER/dielectric directory.
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----------
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The charges of the atoms in the specified group will be computed by the solver.
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fix polarize bem/icc computes the induced charges at the boundary elements
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(i.e. interface vertices) using the successive overrelaxation as described
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in (Tyagi). fix polarize bem/gmres computes the induced charges at
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the interface vertices using the successive overrelaxation
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as described in (Barros).
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Restart, fix_modify, output, run start/stop, minimize info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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The :doc:`fix_modify <fix_modify>`
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This fix computes a global scalar which can be accessed by various
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:doc:`output commands <Howto_output>`. The scalar is the Colvars
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energy mentioned above. The scalar value calculated by this fix is
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"extensive".
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Restrictions
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""""""""""""
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This fix is part of the USER-DIELECTRIC package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package
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<Build_package>` doc page for more info.
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There can only be one colvars fix active at a time. Since the interface
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communicates only the minimum amount of information and colvars module
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itself can handle an arbitrary number of collective variables, this is
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not a limitation of functionality.
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Related commands
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""""""""""""""""
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:doc:`fix smd <fix_smd>`, :doc:`fix spring <fix_spring>`,
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Default
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"""""""
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None.
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----------
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.. _NguyenTD:
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**(NguyenTD)** Nguyen, Li, Bagchi, Solis, Olvera de la Cruz, Mol. Phys., DOI:10.1016/j.cpc.2019.03.006
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