matscipy.cli.electrochemistry.stericify

Applies steric correction to coordinates sample.

Copyright 2020 IMTEK Simulation University of Freiburg

Authors:

Johannes Hoermann <johannes.hoermann@imtek-uni-freiburg.de>

Examples

Apply one steric radius for all species:

stericify.py –verbose –radii 2.0 – input.lammps output.lammps

Apply per-species steric radii (for a system of supposedly two species):

stericify.py –verbose –radii 2.0 5.0 – input.lammps output.lammps

Overrides other parameters otherwise infered from input file:

stericify.py –verbose –box 48 48 196 –names Na Cl –charges 1 -1

–radii 2.0 5.0 – input.lammps output.lammps

Functions

main()

Applies steric correction to coordiante sample.

matscipy.cli.electrochemistry.stericify.main()

Applies steric correction to coordiante sample. Assures a certain minimum pairwiese distance between points in sample and between points and box boundary.

ATTENTION: LAMMPS data file export (atom style ‘full’) requires ase>3.20.0