fix_modify AtC fe_md_boundary <faceset | interpolate | no_boundary> [args]

` 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.

see for how to specify the faceset name.

Interpolate.

Generated on 21 Aug 2013 for ATC by 1.6.1