A Software Tool for Investigation of Allosteric Communication within Proteins via Energy Dissipation Concept
A tool for investigating allosteric communication in proteins via the Energy Dissipation Concept, powered by OpenMM (CUDA supported).
INSTALLATION — the Anaconda page shows a short command that omits required channels. Use the full command below instead (Python 3.10–3.13 required):
conda create -n mdpertool -c conda-forge -c bio-otto bio-otto::mdpertool conda activate mdpertool
To install a beta/pre-release version, add the beta label to the channel:
conda create -n mdpertool -c conda-forge -c bio-otto/label/beta bio-otto::mdpertool
