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tools:pyretis [2017/12/11 20:21]
oschuett created
tools:pyretis [2020/08/21 10:15] (current)
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-====== PyRETIS ======+====== PyRETIS - rare events in Python ======
 {{ :tools:pyretis_logo.png?nolink&600 |}} {{ :tools:pyretis_logo.png?nolink&600 |}}
  
-PyRETIS is a Python library for rare event molecular simulations with emphasis on methods based on [[http://www.pyretis.org/user/intro.html#user-guide-tis-theory|transition interface sampling]] and [[http://www.pyretis.org/user/intro.html#user-guide-retis-theory|replica exchange transition interface sampling]]. +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//It's documentation includes [[http://www.pyretis.org/examples/examples-cp2k-hydrogen.html| a full example]] using CP2K.
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-PyRETIS is [[http://www.pyretis.org/about/license.html#pyretis-license|open source]], easy to use and can be interfaced with other simulation packages such as GROMACS or CP2K. +
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-You can use the PyRETIS library to set up tailored simulations or you can use a Python flavored [[http://www.pyretis.org/user/input.html#user-guide-input|input file]] to run different kinds of path sampling simulations. Please see the [[http://www.pyretis.org/user/index.html#user-guide-index|user guide]] for information about the usage and how to [[http://www.pyretis.org/user/install.html#user-guide-install|obtain and install]] PyRETIS.+
  
 For more information visit [[http://www.pyretis.org]]. For more information visit [[http://www.pyretis.org]].
tools/pyretis.1513023672.txt.gz · Last modified: 2020/08/21 10:15 (external edit)