A simulation package for rare events

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  • License: GNU Lesser General Public License v2 or later (LGPLv2+) (LGPLv2.1+)
  • Author: PyRETIS Development Team
  • Tags rare-events, md, mc, tps, simulation, tis, retis
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PyRETIS

PyRETIS is a library for rare event simulations with emphasis on methods based on transition interface sampling replica exchange transition interface sampling.

PyRETIS is open source (see the COPYING file) and can be interfaced with other simulation packages such as GROMACS or CP2K.

The documentation is located at http://www.pyretis.org or it can found in the docs directory of the source code.

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