.. pyretis documentation master file, created by sphinx-quickstart on Fri Jun 19 11:01:24 2015. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. .. title:: Home ####### PyRETIS ####### .. raw:: html

Develop branch / PyRETIS 4.dev

Rare-event molecular simulation with Python.

PyRETIS implements transition-interface and (infinite) replica-exchange path-sampling methods for computing rare-event kinetics in molecular systems. It is a Python library linked to external engines including OpenMM, GROMACS, LAMMPS and CP2K, allowing atomistic, QM and MD simulations. The suite is user-friendly: it requires only simple input files for the simulations and provides an intuitive graphical user interface for result analysis and visualization.

Partner institutions University of Stavanger NTNU
.. toctree:: :maxdepth: 2 :hidden: about/index.rst user/index.rst api/pyretis.rst examples/index.rst developer/index.rst