compute improper command

Syntax

compute ID group-ID improper

• ID, group-ID are documented in compute command

• improper = style name of this compute command

Examples

compute 1 all improper

Description

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. which can be accessed by indices 1-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.

Restrictions

none

Related commands

compute pe, compute pair

Default

none