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

This is a pet project to help me set up simulation systems for my research. It is focused on formats used by [Gromacs](http://www.gromacs.org/).

# Usage
```
USAGE:
    grafen [OPTIONS] <PATH>

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

OPTIONS:
    -d, --database <STR>    Path to database
    -t, --title <STR>       Title of output system

ARGS:
    <PATH>    Output GROMOS file
```

# Library
See the [documentation](https://docs.rs/crate/grafen) for usage examples.

# Available Substrates
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:

## 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](http://unlicense.org) for details.
