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