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

Usage

USAGE:
    grafen [OPTIONS] <PATH> <X> <Y>

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

OPTIONS:
    -t, --title <STR>    Title of system

ARGS:
    <PATH>    Output GROMOS file (the extension will be set to .gro)
    <X>       Size along x
    <Y>       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.