fix_modify AtC fe_md_boundary command — LAMMPS documentation

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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.

## Related AtC commands

- fix_modify AtC command overview

- fix_modify AtC mesh create_faceset box

- fix_modify AtC mesh create_faceset plane

## Default

interpolate