bond_style command

Syntax

bond_style style args
  • style = none or hybrid or class2 or fene or fene/expand or harmonic or morse or nonlinear or quartic
args = none for any style except hybrid
hybrid args = list of one or more styles

Examples

bond_style harmonic
bond_style fene
bond_style hybrid harmonic fene

Description

Set the formula(s) LIGGGHTS(R)-PUBLIC uses to compute bond interactions between pairs of atoms. In LIGGGHTS(R)-PUBLIC, a bond differs from a pairwise interaction, which are set via the pair_style command. Bonds are defined between specified pairs of atoms and remain in force for the duration of the simulation (unless the bond breaks which is possible in some bond potentials). The list of bonded atoms is read in by a read_data or read_restart command from a data or restart file. By contrast, pair potentials are typically defined between all pairs of atoms within a cutoff distance and the set of active interactions changes over time.

Hybrid models where bonds are computed using different bond potentials can be setup using the hybrid bond style.

The coefficients associated with a bond style can be specified in a data or restart file or via the bond_coeff command.

All bond potentials store their coefficient data in binary restart files which means bond_style and bond_coeff commands do not need to be re-specified in an input script that restarts a simulation. See the read_restart command for details on how to do this. The one exception is that bond_style hybrid only stores the list of sub-styles in the restart file; bond coefficients need to be re-specified.

Warning

When both a bond and pair style is defined, the special_bonds command often needs to be used to turn off (or weight) the pairwise interaction that would otherwise exist between 2 bonded atoms.

In the formulas listed for each bond style, r is the distance between the 2 atoms in the bond.

Here is an alphabetic list of bond styles defined in LIGGGHTS(R)-PUBLIC. Click on the style to display the formula it computes and coefficients specified by the associated bond_coeff command.

Note that there are also additional bond styles submitted by users which are included in the LIGGGHTS(R)-PUBLIC distribution. The list of these with links to the individual styles are given in the bond section of this page.

Restrictions

Bond styles can only be set for atom styles that allow bonds to be defined.

Most bond styles are part of the MOLECULAR package. They are only enabled if LIGGGHTS(R)-PUBLIC was built with that package. See the Making LIGGGHTS(R)-PUBLIC section for more info on packages. The doc pages for individual bond potentials tell if it is part of a package.

Default

bond_style none