compute angle command

Syntax

compute ID group-ID angle
  • ID, group-ID are documented in compute command
  • angle = style name of this compute command

Examples

compute 1 all angle

Description

Define a computation that extracts the angle energy calculated by each of the angle sub-styles used in the “angle_style hybrid” angle_hybrid.html 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 angle_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 angle_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 doc page for an overview of LAMMPS output options.

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

Restrictions

none