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fix_modify AtC mass_matrix command

Syntax

fix_modify <AtC fixID> mass_matrix <fe|md_fe>

  • AtC fixID = ID of fix atc instance

  • mass_matrix = name of the AtC sub-command

  • fe or md_fe = activate/deactivate 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.

Default

md_fe