compute bond command

Syntax

compute ID group-ID bond bstyle
  • ID, group-ID are documented in compute command
  • bond = style name of this compute command
  • bstyle = style name of a bond style that calculates additional values

Examples

compute 1 all bond harmonic
compute 2 all bond morse

Description

Define a computation that extracts additional values calculated by a bond style, sums them across processors, and makes them accessible for output or further processing by other commands. The group specified for this command is ignored.

The specified bstyle must be a bond style used in your simulation either by itself or as a sub-style in a bond_style hybrid command.

This compute is useful when using bond_style hybrid if you want to know the portion of the total energy contributed by one sub-style.

Output info:

This compute calculates a global scalar which is the contribution of the named bond style to the bond energy ebond.

The scalar value calculated by this compute is “extensive” and will be in energy units.

Restrictions

none

Default

The default for evalue is ebond.