forked from lijiext/lammps
74 lines
2.3 KiB
Plaintext
74 lines
2.3 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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improper_style command :h3
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[Syntax:]
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improper_style style :pre
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style = {none} or {hybrid} or {class2} or {cvff} or {harmonic} :ul
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[Examples:]
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improper_style harmonic
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improper_style cvff
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improper_style hybrid cvff harmonic :pre
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[Description:]
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Set the formula(s) LAMMPS uses to compute improper interactions
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between quadruplets of atoms, which remain in force for the duration
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of the simulation. The list of improper quadruplets is read in by a
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"read_data"_read_data.html or "read_restart"_read_restart.html command
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from a data or restart file.
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Hybrid models where impropers are computed using different improper
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potentials can be setup using the {hybrid} improper style.
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The coefficients associated with an improper style can be specified in a
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data or restart file or via the "improper_coeff"_improper_coeff.html command.
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Note that when both an improper and pair style is defined, the
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"special_bond"_special_bond.html command often needs to be used to
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turn off (or weight) the pairwise interactions that would otherwise
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exist between the 4 bonded atoms.
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:line
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Here is an alphabetic list of improper styles defined in LAMMPS. Click on
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the style to display the formula it computes and coefficients
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specified by the associated "improper_coeff"_improper_coeff.html command:
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"improper_style none"_improper_style_none.html - turn off improper interactions
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"improper_style hybrid"_improper_style_hybrid.html - define multiple styles of improper interactions :ul
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"improper_style class2"_improper_style_class2.html - COMPASS (class 2) improper
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"improper_style cvff"_improper_style_cvff.html - CVFF improper
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"improper_style harmonic"_improper_style_harmonic.html - harmonic improper :ul
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:line
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[Restrictions:]
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Improper styles can only be set for atom_style choices that allow
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impropers to be defined.
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Improper styles are part of the "molecular" package or other packages
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as noted in their documentation. They are only enabled if LAMMPS was
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built with that package. See the "Making
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LAMMPS"_Section_start.html#2_2 section for more info.
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[Related commands:]
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"improper_coeff"_improper_coeff.html
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[Default:]
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improper_style none :pre
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