\(\renewcommand{\AA}{\text{Å}}\)

compute mesont command

Syntax

compute ID group-ID mesont style
  • ID, group-ID are documented in compute command

  • mesont = style name of the compute command

  • style = estretch or ebend or etube

Examples

compute 1 all mesont estretch

Description

These computes define computations for the stretching (estretch), bending (ebend), and intertube (etube) per-node (atom) and total energies. The evaluated value is selected by the style parameter passed to the compute (estretch, ebend,or etube).

Output info

These computes calculate per-node (per-atom) vectors, which can be accessed by any command that uses per-atom values from a compute as input, and global scalars. See the Howto output page for an overview of LAMMPS output options.

The computed values are provided in energy units.

Restrictions

These computes are part of the MESONT package. They are only enabled if LAMMPS is built with that package. See the Build package doc page for more info. In addition, mesont pair_style must be used.

Default

none