Create graphene and other substrates for use in molecular dynamics simulations. A binary CLI utility grafen_cli and the library grafen are both available for use.
This is a pet project to help me set up simulation systems for my research. It is focused on formats used by Gromacs.
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USAGE:
grafen_cli [OPTIONS]
FLAGS: -h, --help Prints help information -V, --version Prints version information
OPTIONS:
-d, --database
ARGS:
See the documentation for usage examples.
Substrate definitions are read from a JSON database. An example is provided
in include/database.json. This database contains a few residue
and the following substrate definitions:
A monolayer of carbon atoms set in a hexagonal honeycomb structure. The spacing between every atom is 0.142 nm.
A monolayer of rigid SiO2 molecules set in a triclinic formation with with spacing 0.450 nm along both base vectors and an angle of 60 degrees between them.
The program is unlicensed. See unlicense.org for details.