fix drude command

Syntax

fix ID group-ID drude flag1 flag2 ... flagN
  • ID, group-ID are documented in fix command
  • drude = style name of this fix command
  • flag1 flag2 … flagN = Drude flag for each atom type (1 to N) in the system

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

Description

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

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

Restrictions

This fix should be invoked before any other commands that implement the Drude oscillator model, such as fix langevin/drude, fix drude/transform, compute temp/drude, pair_style thole.