Please see http://pycgtool.readthedocs.io/en/master/ for full documentation.
...
...
@@ -21,6 +22,8 @@ This version has several advantages over the original C++ implementation CGTOOL:
If you experience problems or wish to see a new feature added please [file an issue](https://github.com/jag1g13/pycgtool/issues).
If you find this useful, please cite as : `Graham, J. (2017). PyCGTOOL, https://doi.org/10.5281/zenodo.259330`
## Usage
Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation] (http://pycgtool.readthedocs.io/en/master/).