\(\renewcommand{\AA}{\text{Å}}\)
fix_modify AtC internal_quadrature command
Syntax
fix_modify <AtC fixID> internal_quadrature <on|off> [region]
AtC fixID = ID of fix atc instance
internal_quadrature = name of the AtC sub-command
on or off = select whether internal quadrature is enabled or not
region = treat finite elements as within MD region (optional)
Examples
fix_modify AtC internal_quadrature off
Description
Command to use or not use atomic quadrature on internal elements fully filled with atoms. By turning the internal quadrature off these elements do not contribute to the governing PDE and the fields at the internal nodes follow the weighted averages of the atomic data.
Optional region tag specifies which finite element nodes will be treated as being within the MD region. This option is only valid with internal_quadrature off.
Default
on.