LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

bond_style fene/expand command

Syntax:

bond_style fene/expand 

Examples:

bond_style fene/expand
bond_coeff 1 30.0 1.5 1.0 1.0 0.5 

Description:

The fene/expand bond style uses the potential

to define a finite extensible nonlinear elastic (FENE) potential (Kremer), used for bead-spring polymer models. The first term is attractive, the 2nd Lennard-Jones term is repulsive.

The fene/expand bond style is similar to fene except that an extra shift factor of delta (positive or negative) is added to r to effectively change the bead size of the bonded atoms. The first term now extends to R0 + delta and the 2nd term is cutoff at 2^(1/6) sigma + delta.

The following coefficients must be defined for each bond type via the bond_coeff command as in the example above, or in the data file or restart files read by the read_data or read_restart commands:

Restrictions: none

Related commands:

bond_coeff, delete_bonds

Default: none


(Kremer) Kremer, Grest, J Chem Phys, 92, 5057 (1990).