This repository contains tools to perform coarse grained simulations in OpenMM. This repository also enables the use of coarse grained models with OpenMM utilities such as Yank.
Web-based documentation for this software is available via 'readthedocs': https://cg-openmm.readthedocs.io/en/latest/
To use this repository install it using standard Python conventions:
python setup.py install
For a detailed list of dependencies, and more detailed installation instructions, please read the "Installation notes" section of "manual.pdf".
Testing your installation:
Test your installation by opening a new Python session and typing the following:
For full documentation please refer to 'manual.pdf'.