fix_modify AtC mass_matrix

syntax

fix_modify AtC mass_matrix <fe | md_fe>

• <fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region

examples

fix_modify atc mass_matrix fe

description

Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency.

restrictions

Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate

related

default

Default is off