README
1This model driver is based on the LAMMPS implementation of the Tersoff
2potential. LAMMPS is available at http://lammps.sandia.gov/.
3
4A model has to provide two parameter files. The first one is a
5settings file that must list all used particle types as
6space-separated chemical symbols on the first line. This model driver
7supports modifications of the default potential which can be chosen on
8the second line of the settings file. If it is empty, the standard
9potential form is used. If it is the string "ZBL", a ZBL repulsive
10term is added.
11
12The second file is a LAMMPS-compatible parameter file.
13Standard form: For information about this parameter file and the form
14 of the potential see
15 https://lammps.sandia.gov/doc/pair_tersoff.html for now.
16ZBL repulsion: For information about this parameter file and the form
17 of the potential see
18 https://lammps.sandia.gov/doc/pair_tersoff_zbl.html for now.
19
20The core part of energy/force calculation is adapted from code in
21LAMMPS. LAMMPS is licensed under GPLv2, which then also applies to
22the whole model driver. See the LICENSE file for details.
23
24The directory "helpers" contains a python script to convert different
25variants of Tersoff-type potentials to the input file format expected
26by this model driver (and LAMMPS). There are also some example input
27files for the script.
28
29Author: Tobias Brink <t.brink@mpie.de>
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31Thanks to Mingjian Wen for adding process_dEdr support.
32