forked from lijiext/lammps
82 lines
2.4 KiB
Plaintext
82 lines
2.4 KiB
Plaintext
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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pair_style lj/smooth/linear command :h3
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[Syntax:]
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pair_style lj/smooth/linear Rc :pre
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Rc = cutoff for lj/smooth/linear interactions (distance units) :ul
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[Examples:]
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pair_style lj/smooth/linear 5.456108274435118
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pair_coeff * * 0.7242785984051078 2.598146797350056
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pair_coeff 1 1 20.0 1.3 9.0 :pre
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[Description:]
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Style {lj/smooth/linear} computes a LJ interaction that combines the
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standard 12/6 Lennard-Jones function and subtracts a linear term that
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includes the cutoff distance Rc, as in this formula:
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:c,image(Eqs/pair_lj_cut_smooth.jpg)
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At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
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The following coefficients must be defined for each pair of atoms
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types via the "pair_coeff"_pair_coeff.html command as in the examples
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above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands, or by mixing as described below:
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epsilon (energy units)
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sigma (distance units)
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cutoff (distance units) :ul
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The last coefficient is optional. If not specified, the global value
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for Rc is used.
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance can be mixed. The default mix value is geometric.
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See the "pair_modify" command for details.
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This pair style does not support the "pair_modify"_pair_modify.html
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shift option for the energy of the pair interaction.
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The "pair_modify"_pair_modify.html table option is not relevant for
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this pair style.
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This pair style does not support the "pair_modify"_pair_modify.html
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tail option for adding long-range tail corrections to energy and
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pressure, since the energy of the pair interaction is smoothed to 0.0
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at the cutoff.
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This pair style writes its information to "binary restart
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files"_restart.html, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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:line
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[Restrictions:] none
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[Related commands:]
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"pair_coeff"_pair_coeff.html, "pair lj/smooth"_pair_lj_smooth.html
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[Default:] none
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