fix_drude.txt
dbaf66018cf4efficient_neuronet

fix_drude.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

			fix drude command :h3

			[Syntax:]

			fix ID group-ID drude flag1 flag2 ... flagN :pre

			ID, group-ID are documented in "fix"_fix.html command
			drude = style name of this fix command
			tag = Drude flag for each atom type (1 to N) in the system :ul

			[Examples:]

			fix 1 all drude 1 1 0 1 0 2 2 2
			fix 1 all drude C C N C N D D D :pre

			[Description:]

			Assign each atom type in the system to be one of 3 kinds of atoms
			within the Drude polarization model. This compute is designed to be
			used with the "thermalized Drude oscillator
			model"_tutorial_drude.html. Polarizable models in LAMMPS
			are described in "this Section"_Section_howto.html#howto_25.

			The three possible types can be designated with an integer (0,1,2)
			or capital letter (N,C,D):

			0 or N = non-polarizable atom (not part of Drude model)
			1 or C = Drude core
			2 or D = Drude electron :ul

			[Restrictions:]

			This fix should be invoked before any other commands that implement
			the Drude oscillator model, such as "fix
			langevin_drude"_fix_langevin_drude.html, "fix
			drude/transform"_fix_drude_transform.html, "compute
			temp/drude"_compute_temp_drude.html, "pair_style
			thole"_pair_thole.html.

			[Related commands:]

			"fix langevin_drude"_fix_langevin_drude.html, "fix
			drude/transform"_fix_drude_transform.html, "compute
			temp/drude"_compute_temp_drude.html, "pair_style
			thole"_pair_thole.html

			[Default:] None