forked from lijiext/lammps
73 lines
2.4 KiB
Plaintext
73 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 hybrid command :h3
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[Syntax:]
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pair_style hybrid style1 style2 ... :pre
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style1,style2 = list of one or more pair styles :ul
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[Examples:]
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pair_style hybrid lj/charmm/coul/long 10.0 eam
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pair_coeff 1*2 1*2 eam niu3
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pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
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pair_coeff 1*2 3 lj/cut 0.5 1.2 :pre
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[Description:]
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The {hybrid} style enables the use of multiple pair styles in one
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simulation. A pair style can be assigned to each pair of atom types
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via the "pair_coeff"_pair_coeff.html command.
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For example, a metal on a LJ surface could be computed where the metal
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atoms interact with each other via a {eam} potential, the surface
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atoms interact with each other via a {lj/cut} potential, and the
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metal/surface interaction is also via a {lj/cut} potential.
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All pair styles that will be used must be listed in the pair_style
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hybrid command (in any order). The name of each sub-style is followed
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by its arguments, as illustrated in the example above.
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In the pair_coeff command, the first coefficient sets the pair style
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and the remaining coefficients are those appropriate to that style.
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For example, consider a simulation with 3 atom types: types 1 and 2
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are Ni atoms, type 3 are LJ atoms with charges. The following
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commands would set up the hybrid simulation:
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atom_style hybrid eam charge
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pair_style hybrid eam lj/cut/coul/cut 10.0 lj/cut 8.0
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pair_coeff 1*2 1*2 eam niu3
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pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
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pair_coeff 1*2 3 lj/cut 0.5 1.2 :pre
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The "atom_style"_atom_style.html hybrid command is needed because
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atoms in the simulation will have both EAM and charge attributes.
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[Restrictions:] none
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When using a long-range Coulomic solver (via the
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"kspace_style"_kspace_style command) with pair_style hybrid, one or
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more sub-styles will be of the "long" variety.
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E.g. {lj/cut/coul/long} or {buck/coul/long}. It is OK to have more
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than one sub-style with a "long" component, but you must insure that
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the short-range Coulombic cutoff used by each of these pair styles is
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consistent. Else the long-range Coulombic solve will be inconsistent.
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The hybrid style cannot include any of the {granular} styles in its
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list of styles to use. Only one {coul/long} style can be used in the
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list of hybrid styles.
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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[Default:] none
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