forked from lijiext/lammps
58 lines
1.6 KiB
Plaintext
58 lines
1.6 KiB
Plaintext
.. index:: fix drude
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fix drude 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 drude flag1 flag2 ... flagN
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* drude = style name of this fix command
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* flag1 flag2 ... flagN = Drude flag for each atom type (1 to N) in the system
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Examples
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""""""""
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.. parsed-literal::
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fix 1 all drude 1 1 0 1 0 2 2 2
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fix 1 all drude C C N C N D D D
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Description
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"""""""""""
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Assign each atom type in the system to be one of 3 kinds of atoms
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within the Drude polarization model. This fix is designed to be
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used with the :doc:`thermalized Drude oscillator model <tutorial_drude>`. Polarizable models in LAMMPS
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are described in :ref:`this Section <howto_25>`.
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The three possible types can be designated with an integer (0,1,2)
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or capital letter (N,C,D):
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* 0 or N = non-polarizable atom (not part of Drude model)
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* 1 or C = Drude core
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* 2 or D = Drude electron
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Restrictions
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""""""""""""
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This fix should be invoked before any other commands that implement
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the Drude oscillator model, such as :doc:`fix langevin/drude <fix_langevin_drude>`, :doc:`fix drude/transform <fix_drude_transform>`, :doc:`compute temp/drude <compute_temp_drude>`, :doc:`pair_style thole <pair_thole>`.
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Related commands
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""""""""""""""""
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:doc:`fix langevin/drude <fix_langevin_drude>`, :doc:`fix drude/transform <fix_drude_transform>`, :doc:`compute temp/drude <compute_temp_drude>`, :doc:`pair_style thole <pair_thole>`
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**Default:** None
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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