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pair_style morse command

pair_style morse/opt command

Syntax:

pair_style morse cutoff 

Examples:

pair_style morse 2.5
pair_style morse/opt 2.5
pair_coeff * * 100.0 2.0 1.5
pair_coeff 1 1 100.0 2.0 1.5 3.0 

Description:

Style morse computes pairwise interactions with the formula

Rc is the cutoff.

The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands:

The last coefficient is optional. If not specified, the global morse cutoff is used.

Style morse/opt is an optimized version of style morse that should give identical answers. Depending on system size and the processor you are running on, it may be 5-25% faster (for the pairwise portion of the run time).

Restrictions:

The morse potential does not support the pair_modify mix option. Coefficients for all i,j pairs must be specified explicitly.

The morse/opt style is part of the "opt" package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

Related commands:

pair_coeff

Default: none