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fix_modify AtC fe_md_boundary command

Syntax

fix_modify <AtC fixID> fe_md_boundary <faceset|interpolate|no_boundary>

  • AtC fixID = ID of fix atc instance

  • fe_md_boundary = name of the AtC sub-command

  • faceset or interpolate or no_boundary

Examples

fix_modify AtC fe_md_boundary interpolate

Description

Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed.

Restrictions

If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset.

Default

interpolate