1. Introduction

Protons is a python module that implements a constant-pH molecular dynamics scheme for sampling protonation states and tautomers of amino acids and small molecules in OpenMM. The codebase is currently under development by the Chodera lab at Memorial Sloan Kettering Cancer center. There is no official release of the code yet.

If you are interested in the development of this code, you can watch the repository on Github. For the planned features of the code, see Feature Roadmap.