This is module is undergoing heavy development. None of the API calls are final. This software is provided without any guarantees of correctness, you will likely encounter bugs.
If you are interested in this code, please wait for the official release to use it. In the mean time, to stay informed of development progress you are encouraged to:
A Python framework for automated small molecule free energy driven design.
perses is a Python framework that uses OpenMM for GPU-accelerated molecular design driven by alchemical free energy calculations.
- Alchemical transformations
- Bias engine
- Molecular geometry generation via RJMC
- Sampler stack
- Storage handling