Diffusion lammps (efficient_neuronet) Browse

pair_class2.txt
54856bbbeacdefficient_neuronet

pair_class2.txt
View Options

			"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/class2 command :h3
			pair_style lj/class2/coul/cut command :h3
			pair_style lj/class2/coul/long command :h3

			[Syntax:]

			pair_style style args :pre

			style = {lj/class2} or {lj/class2/coul/cut} or {lj/class2/coul/long}
			args = list of arguments for a particular style :ul
			{lj/class2} args = cutoff
			cutoff = global cutoff for class 2 interactions (distance units)
			{lj/class2/coul/cut} args = cutoff (cutoff2)
			cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
			cutoff2 = global cutoff for Coulombic (optional) (distance units)
			{lj/class2/coul/long} args = cutoff (cutoff2)
			cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
			cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre

			[Examples:]

			pair_style lj/class2 10.0
			pair_coeff * * 100.0 2.5
			pair_coeff 1 2* 100.0 2.5 9.0 :pre

			pair_style lj/class2/coul/cut 10.0
			pair_style lj/class2/coul/cut 10.0 8.0
			pair_coeff * * 100.0 3.0
			pair_coeff 1 1 100.0 3.5 9.0
			pair_coeff 1 1 100.0 3.5 9.0 9.0 :pre

			pair_style lj/class2/coul/long 10.0
			pair_style lj/class2/coul/long 10.0 8.0
			pair_coeff * * 100.0 3.0
			pair_coeff 1 1 100.0 3.5 9.0 :pre

			[Description:]

			The {lj/class2} styles compute a 6/9 Lennard-Jones potential given by

			:c,image(Eqs/pair_class2.jpg)

			Rc is the cutoff.

			The {lj/class2/coul/cut} and {lj/class2/coul/long} styles add a
			Coulombic term as described for the "lj/cut"_pair_lj.html pair
			styles.

			See "(Sun)"_#Sun for a description of the COMPASS class2 force field.

			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)
			cutoff1 (distance units)
			cutoff2 (distance units) :ul

			The latter 2 coefficients are optional. If not specified, the global
			class 2 and Coulombic cutoffs are used. If only one cutoff is
			specified, it is used as the cutoff for both class 2 and Coulombic
			interactions for this type pair. If both coefficients are specified,
			they are used as the class 2 and Coulombic cutoffs for this type pair.
			You cannot specify 2 cutoffs for style {lj/class2}, since it has no
			Coulombic terms.

			For {lj/class2/coul/long} only the class 2 cutoff can be specified
			since a Coulombic cutoff cannot be specified for an individual I,J
			type pair. All type pairs use the same global Coulombic cutoff
			specified in the pair_style command.

			: line

			If the pair_coeff command is not used to define coefficients for a
			particular I != J type pair, the mixing rule for epsilon and sigma for
			all class2 potentials is to use the {sixthpower} formulas documented
			by the "pair_modify"_pair_modify.html command. The "pair_modify
			mix"_pair_modify.html setting is thus ignored for class2 potentials
			for epsilon and sigma. However it is still followed for mixing the
			cutoff distance.

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

			For atom type pairs I,J and I != J, the epsilon and sigma coefficients
			and cutoff distance for all of the lj/class2 pair styles can be mixed.
			Epsilon and sigma are always mixed with the value {sixthpower}. The
			cutoff distance is mixed by whatever option is set by the pair_modify
			command (default = geometric). See the "pair_modify" command for
			details.

			All of the lj/class2 pair styles support the
			"pair_modify"_pair_modify.html shift option for the energy of the
			Lennard-Jones portion of the pair interaction.

			The {lj/class2/coul/long} pair style does not support the
			"pair_modify"_pair_modify.html table option since a tabulation
			capability has not yet been added to this potential.

			All of the lj/class2 pair styles support the
			"pair_modify"_pair_modify.html tail option for adding a long-range
			tail correction to the energy and pressure of the Lennard-Jones
			portion of the pair interaction.

			All of the lj/class2 pair styles 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.

			All of the lj/class2 pair styles write their 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.

			All of the lj/class2 pair styles can only be used via the {pair}
			keyword of the "run_style respa"_run_style.html command. They do not
			support the {inner}, {middle}, {outer} keywords of the "run_style
			command"_run_style.html.

			[Restrictions:]

			All of these pair styles are part of the "class2" package. They are
			only enabled if LAMMPS was built with that package. See the "Making
			LAMMPS"_Section_start.html#2_3 section for more info.

			[Related commands:]

			"pair_coeff"_pair_coeff.html

			[Default:] none

			:line

			:link(Sun)
			[(Sun)] Sun, J Phys Chem B 102, 7338-7364 (1998).

lammps/doc/pair_class2.txt54856bbbeacdefficient_neuronet

pair_class2.txtView Options

lammps/doc/pair_class2.txt
54856bbbeacdefficient_neuronet

pair_class2.txt
View Options