53 lines
1.4 KiB
ReStructuredText
53 lines
1.4 KiB
ReStructuredText
.. index:: fix_modify AtC fe_md_boundary
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fix_modify AtC fe_md_boundary command
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=====================================
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Syntax
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""""""
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.. code-block:: LAMMPS
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fix_modify <AtC fixID> fe_md_boundary <faceset|interpolate|no_boundary>
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* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
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* fe_md_boundary = name of the AtC sub-command
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* *faceset* or *interpolate* or *no_boundary*
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix_modify AtC fe_md_boundary interpolate
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Description
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"""""""""""
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Specifies different methods for computing fluxes between between the MD
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and FE integration regions. Faceset defines a faceset separating the MD
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and FE regions and uses finite element face quadrature to compute the
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flux. Interpolate uses a reconstruction scheme to approximate the flux,
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which is more robust but less accurate if the MD/FE boundary does
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correspond to a faceset. No boundary results in no fluxes between the
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systems being computed.
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Restrictions
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""""""""""""
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If *faceset* is used, all the AtC non-boundary atoms must lie within and
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completely fill the domain enclosed by the faceset.
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Related AtC commands
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""""""""""""""""""""
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- :ref:`fix_modify AtC command overview <atc_fix_modify>`
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- :doc:`fix_modify AtC mesh create_faceset box <atc_mesh_create_faceset_box>`
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- :doc:`fix_modify AtC mesh create_faceset plane <atc_mesh_create_faceset_plane>`
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Default
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"""""""
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*interpolate*
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