bond_style - schrummy14/LIGGGHTS_Flexible_Fibers GitHub Wiki

LIGGGHTS Flexible Fibers

Bond Style Command

Syntax

bond_style style args

style = none for any style except hybrid
hybrid args = list of one or more styles

Examples

bond_style gran
bond_style harmonic
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.

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.

Related Commands

gran, harmonic, hybrid, bond_coeff, delete_bonds

Default

bond_style none