pair_lj_expand.txt
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pair_lj_expand.txt
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			"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

			:link(lws,http://lammps.sandia.gov)
			:link(ld,Manual.html)
			:link(lc,Section_commands.html#comm)

			:line

			pair_style lj/expand command :h3

			[Syntax:]

			pair_style lj/expand cutoff :pre

			cutoff = global cutoff for lj/expand interactions (distance units) :ul

			[Examples:]

			pair_style lj/expand 2.5
			pair_coeff * * 1.0 1.0 0.5
			pair_coeff 1 1 1.0 1.0 -0.2 2.0 :pre

			[Description:]

			Style {lj/expand} computes a LJ interaction with a distance shifted by
			delta which can be useful when particles are of different sizes, since
			it is different that using different sigma values in a standard LJ
			formula:

			:c,image(Eqs/pair_lj_expand.jpg)

			Rc is the cutoff which does not include the delta distance. I.e. the
			actual force cutoff is the sum of cutoff + delta.

			The following coefficients must be defined for each pair of atoms
			types via the "pair_coeff"_pair_coeff.html command as in the examples
			above, or in the data file or restart files read by the
			"read_data"_read_data.html or "read_restart"_read_restart.html
			commands, or by mixing as described below:

			epsilon (energy units)
			sigma (distance units)
			delta (distance units)
			cutoff (distance units) :ul

			The delta values can be positive or negative. The last coefficient is
			optional. If not specified, the global LJ cutoff is used.

			:line

			[Mixing, shift, table, tail correction, per-atom energy/stress,
			restart, rRESPA info]:

			For atom type pairs I,J and I != J, the epsilon, sigma, and shift
			coefficients and cutoff distance for this pair style can be mixed.
			Shift is always mixed via an {arithmetic} rule. The other
			coefficients are mixed according to the pair_modify mix value. The
			default mix value is {geometric}. See the "pair_modify" command for
			details.

			This pair style supports the "pair_modify"_pair_modify.html shift
			option for the energy of the pair interaction.

			The "pair_modify"_pair_modify.html table option is not relevant
			for this pair style.

			This pair style supports the "pair_modify"_pair_modify.html tail
			option for adding a long-range tail correction to the energy and
			pressure of the pair interaction.

			This pair style can calculate per-atom energy and stress, as used by
			the "compute epair/atom"_compute_epair_atom.html, "compute
			stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
			commands.

			This pair style writes its information to "binary restart
			files"_restart.html, 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"_run_style.html command. It does not support the
			{inner}, {middle}, {outer} keywords of the "run_style
			command"_run_style.html.

			:line

			[Restrictions:] none

			[Related commands:]

			"pair_coeff"_pair_coeff.html

			[Default:] none

lammps/doc/pair_lj_expand.txt54856bbbeacdmaster

pair_lj_expand.txtView Options

lammps/doc/pair_lj_expand.txt
54856bbbeacdmaster

pair_lj_expand.txt
View Options