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).
Mixing, shift, table, tail correction, per-atom energy/stress, restart, rRESPA info:
None of the Morse pair styles support mixing. Thus, coefficients for all I,J pairs must be specified explicitly.
All of the Morse pair styles support the pair_modify shift option for the energy of the pair interaction.
The pair_modify table options is not relevant for the Morse pair styles.
None of the Morse pair styles support the pair_modify tail option for adding long-range tail corrections to energy and pressure.
All of the Morse pair styles can calculate per-atom energy and stress, as used by the compute epair/atom, compute stress/atom, and dump custom commands.
All of the Morse pair styles write their information to binary restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.
This pair style can only be used via the pair keyword of the run_style respa command. It does not support the inner, middle, outer keywords.
Restrictions:
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:
Default: none