About PyRETISΒΆ

PyRETIS is a Python library for rare event molecular simulations with emphasis on methods based on transition interface sampling and replica exchange transition interface sampling. The paper describing the PyRETIS program can be found here: https://doi.org/10.1002/jcc.24900

The work on PyRETIS was initiated by Titus van Erp and is used in the research activities in the applied theoretical chemistry group at the Norwegian University of Science and Technology.

PyRETIS is open source and is released under a GNU Lesser General Public license v3. It is still under active development and a list of planned work and version changes are available. If you are interested in contributing to the PyRETIS project, please have a look to the developer guide and visit our git repository https://gitlab.com/pyretis/pyretis.