Python scripts to convert CGenFF stream files to GROMACS format
These scripts are compatible with Python2 and Python3, via different versions that are distributed. Please choose a suitable script based on the version of Python that you are using.
The following components are necessary:
- NumPy
- NetworkX (version 1.11 or 2.3)
The "py2" script is compatible with any Python version in the 2.x series. The "py3" scripts require a version no newer than 3.7. We have explicitly tested these scripts with 3.5.x and 3.7.x versions. Newer versions of Python, like 3.9 and 3.10, will trigger errors related to changes in syntax. We are in the process of modernizing these scripts, but for now, please do not attempt to use any Python version newer than 3.7 as a major version.