Create graphene and other substrates for use in molecular dynamics simulations.

Usage

``` USAGE: grafen [OPTIONS]

FLAGS: -h, --help Prints help information -V, --version Prints version information

OPTIONS: -t, --title Title of system

ARGS: Output GROMOS file (the extension will be set to .gro) Size along x Size along y ```

Available Substrates

Spacings and translations for all substrates is currently hard-coded. Preferably this should be set in some configuration files or as an option input by the user during runtime.

Graphene

A monolayer of carbon atoms set in a hexagonal honeycomb structure. The spacing between every atom is 0.142 nm.

Silica

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.

License

The program is unlicensed. See unlicense.org for details.