forked from lijiext/lammps
145 lines
5.8 KiB
Plaintext
145 lines
5.8 KiB
Plaintext
"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 line/lj command :h3
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[Syntax:]
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pair_style line/lj cutoff :pre
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cutoff = global cutoff for interactions (distance units)
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[Examples:]
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pair_style line/lj 3.0
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pair_coeff * * 1.0 1.0 1.0 0.8 1.12
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pair_coeff 1 2 1.0 2.0 1.0 1.5 1.12 5.0
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pair_coeff 1 2 1.0 0.0 1.0 1.0 2.5 :pre
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[Description:]
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Style {line/lj} treats particles which are line segments as a set of
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small spherical particles that tile the line segment length as
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explained below. Interactions between two line segments, each with N1
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and N2 spherical particles, are calculated as the pairwise sum of
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N1*N2 Lennard-Jones interactions. Interactions between a line segment
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with N spherical particles and a point particle are treated as the
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pairwise sum of N Lennard-Jones interactions. See the "pair_style
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lj/cut"_pair_lj.html doc page for the definition of Lennard-Jones
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interactions.
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The set of non-overlapping spherical sub-particles that represent a
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line segment are generated in the following manner. Their size is a
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function of the line segment length and the specified sub-particle
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size for that particle type. If a line segment has a length L and is
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of type I, then the number of spheres N that represent the segment is
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calculated as N = L/sizeI, rounded up to an integer value. Thus if L
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is not evenly divisibly by sizeI, N is incremented to include one
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extra sphere. The centers of the spheres are spaced equally along the
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line segment. Imagine N+1 equally-space points, which include the 2
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end points of the segment. The sphere centers are halfway between
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each pair of points.
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The LJ interaction between 2 spheres on different line segments (or a
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sphere on a line segment and a point particles) is computed with
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sub-particle epsilon, sigma, and cutoff values that are set by the
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pair_coeff command, as described below. If the distance bewteen the 2
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spheres is greater than the sub-particle cutoff, there is no
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interaction. This means that some pairs of sub-particles on 2 line
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segments may interact, but others may not.
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For purposes of creating the neighbor list for pairs of interacting
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line segments or lines/point particles, a regular particle-particle
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cutoff is used, as defined by the {cutoff} setting above in the
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pair_style command or overridden with an optional argument in the
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pair_coeff command for a type pair as discussed below. The distance
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between the centers of 2 line segments, or the center of a line
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segment and a point particle, must be less than this distance (plus
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the neighbor skin; see the "neighbor"_neighbor command), for the pair
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of particles to be included in the neighbor list.
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NOTE: This means that a too-short value for the {cutoff} setting can
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exclude a pair of particles from the neighbor list even if pairs of
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their sub-particle spheres would interact, based on the sub-particle
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cutoff specified in the pair_coeff command. E.g. sub-particles at the
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ends of the line segments that are close to each other. Which may not
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be what you want, since it means the ends of 2 line segments could
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pass through each other. It is up to you to specify a {cutoff}
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setting that is consistent with the length of the line segments you
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are using and the sub-particle cutoff settings.
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For style {line/lj}, the following coefficients must be defined for
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each pair of atom types via the "pair_coeff"_pair_coeff.html command
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as in the examples above, or in the data file or restart files read by
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the "read_data"_read_data.html or "read_restart"_read_restart.html
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commands:
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sizeI (distance units)
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sizeJ (distance units)
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epsilon (energy units)
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sigma (distance units)
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subcutoff (distance units)
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cutoff (distance units) :ul
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The {sizeI} and {sizeJ} coefficients are the sub-particle sizes for
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line particles of type I and type J. They are used to define the N
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sub-particles per segment as described above. These coefficients are
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actually stored on a per-type basis. Thus if there are multiple
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pair_coeff commmands that involve type I, as either the first or
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second atom type, you should use consistent values for sizeI or sizeJ
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in all of them. If you do not do this, the last value specified for
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sizeI will apply to all segments of type I. If typeI or typeJ refers
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to point particles, the corresponding sizeI or sizeJ is ignored; it
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can be set to 0.0.
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The {epsilon}, {sigma}, and {subcutoff} coefficients are used to
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compute an LJ interactions between a pair of sub-particles on 2 line
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segments (of type I and J), or between a sub particle/point particle
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pair. As discussed above, the {subcutoff} and {cutoff} params are
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different. The latter is only used for building the neighbor list
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when the distance between centers of two line segments or one segment
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and a point particle is calculated.
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The {cutoff} coefficient is optional. If not specified, the global
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cutoff 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, coeffiecients must be specified.
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No default mixing rules are used.
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This pair style does not support the "pair_modify"_pair_modify.html
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shift, table, and tail options.
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This pair style does not write its information to "binary restart
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files"_restart.html.
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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:]
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This style is part of the ASPHERE package. It is only enabled if
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LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#2_3 section for more info.
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Defining particles to be line segments so they participate in
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line/line or line/particle interactions requires the use the
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"atom_style line"_atom_style.html command.
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[Related commands:]
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"pair_coeff"_pair_coeff.html, "pair_style tri/lj"_pair_tri_lj.html
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[Default:] none
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