compute improper command


compute ID group-ID improper
  • ID, group-ID are documented in compute command

  • improper = style name of this compute command


compute 1 all improper


Define a computation that extracts the improper energy calculated by each of the improper sub-styles used in the improper_style hybrid command. These values are made accessible for output or further processing by other commands. The group specified for this command is ignored.

This compute is useful when using improper_style hybrid if you want to know the portion of the total energy contributed by one or more of the hybrid sub-styles.

Output info

This compute calculates a global vector of length \(N\), where \(N\) is the number of sub_styles defined by the improper_style hybrid command. These styles can be accessed by the indices 1 through \(N\). These values can be used by any command that uses global scalar or vector values from a compute as input. See the Howto output page for an overview of LAMMPS output options.

The vector values are “extensive” and will be in energy units.