compute_improper.txt
aa833f17a1b5master

compute_improper.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

			compute improper command :h3

			[Syntax:]

			compute ID group-ID improper :pre

			ID, group-ID are documented in "compute"_compute.html command
			improper = style name of this compute command :ul

			[Examples:]

			compute 1 all improper :pre

			[Description:]

			Define a computation that extracts the improper energy calculated by
			each of the improper sub-styles used in the "improper_style
			hybrid"_improper_hybrid.html command. These values are made
			accessible for output or further processing by other commands. The
			group specified for this command is ignored.

			This compute is useful when using "improper_style
			hybrid"_improper_hybrid.html if you want to know the portion of the
			total energy contributed by one or more of the hybrid sub-styles.

			[Output info:]

			This compute calculates a global vector of length N where N is the
			number of sub_styles defined by the "improper_style
			hybrid"_improper_style.html command. which can be accessed by indices
			1-N. These values can be used by any command that uses global scalar
			or vector values from a compute as input. See "this
			section"_Section_howto.html#howto_15 for an overview of LAMMPS output
			options.

			The vector values are "extensive" and will be in energy
			"units"_units.html.

			[Restrictions:] none

			[Related commands:]

			"compute pe"_compute_pe.html, "compute pair"_compute_pair.html

			[Default:] none