Skip to content

Latest commit

 

History

History
20 lines (17 loc) · 857 Bytes

README.md

File metadata and controls

20 lines (17 loc) · 857 Bytes

cgenff_charmm2gmx

Python scripts to convert CGenFF stream files to GROMACS format

Compatibility

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.

Dependencies

The following components are necessary:

  • NumPy
  • NetworkX (version 1.11 or 2.3)

Compatible Python versions

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.