improper_style inversion/harmonic command

Syntax

improper_style inversion/harmonic

Examples

improper_style inversion/harmonic
improper_coeff 1 18.776340 0.000000

Description

The inversion/harmonic improper style follows the Wilson-Decius out-of-plane angle definition and uses an harmonic potential:

_images/improper_inversion_harmonic.jpg

where K is the force constant and omega is the angle evaluated for all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows:

_images/umbrella.jpg

Note that the inversion/harmonic angle term evaluation differs to the improper_umbrella due to the cyclic evaluation of all possible angles omega.

The following coefficients must be defined for each improper type via the improper_coeff command as in the example above, or in the data file or restart files read by the read_data or read_restart commands:

  • K (energy)
  • omega0 (degrees)

If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier in between.


Restrictions

This improper style can only be used if LAMMPS was built with the USER-MOFFF package. See the Build package doc page for more info.