forked from lijiext/lammps
54 lines
1.5 KiB
Plaintext
54 lines
1.5 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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compute dihedral command :h3
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[Syntax:]
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compute ID group-ID dihedral :pre
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ID, group-ID are documented in "compute"_compute.html command
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dihedral = style name of this compute command :ul
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[Examples:]
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compute 1 all dihedral :pre
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[Description:]
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Define a computation that extracts the dihedral energy calculated by
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each of the dihedral sub-styles used in the "dihedral_style
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hybrid"_dihedral_hybrid.html command. These values are made
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accessible for output or further processing by other commands. The
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group specified for this command is ignored.
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This compute is useful when using "dihedral_style
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hybrid"_dihedral_hybrid.html if you want to know the portion of the
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total energy contributed by one or more of the hybrid sub-styles.
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[Output info:]
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This compute calculates a global vector of length N where N is the
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number of sub_styles defined by the "dihedral_style
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hybrid"_dihedral_style.html command. which can be accessed by indices
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1-N. These values can be used by any command that uses global scalar
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or vector values from a compute as input. See "this
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section"_Section_howto.html#howto_15 for an overview of LAMMPS output
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options.
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The vector values are "extensive" and will be in energy
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"units"_units.html.
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[Restrictions:] none
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[Related commands:]
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"compute pe"_compute_pe.html, "compute pair"_compute_pair.html
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[Default:] none
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