Overview

UFEDMM is an OpenMM extension for applying the Unified Free Energy Dynamics method.

• Free software: MIT license

Installation

UFEDMM is available as a conda package installable from the mdtools conda channel. To install it, either run:

conda install -c conda-forge -c mdtools ufedmm

Or:

mamba install -c conda-forge -c mdtools ufedmm

To use UFEDMM in your own Python script or Jupyter notebook, import it as follows:

import ufedmm

Contributing

Feedback, bug reports, and feature requests are welcome. They should be submitted to UFEDMM’s issue tracker. Pull requests are alo greatly appreciated!