PyRETISΒΆ
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.
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