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MSM_PELE -  MSM Free Energy Calculation Algorithm 
===================================================

MSM PELE  is a Python library with the aim to calculate absolute free energies
through MSM analysis over paralel monte carlo simulations. Currently, MSM PELE
is build on top of of next softwares:

- Protein Energy Landscape Exploration Software

- Adaptive Sampling Simulation to boost Performance

- Markov State Model Analysis

Technical Features:

- Code is implemented in Python (supports 2.7)

- Runs on Linux (64 bits), Windows or MAC (64 bits).

- OpenmMP&MPI Implementation

- Schrodinger (2016/17/18) is needed.



.. figure:: MSM.jpg
    :scale: 80%
    :align: center
    :alt: Install need it plugin to visualize the Adaptive exit simulation

    MSM analysis over a potential energy surface of a ligand-protein complex



Installation
============
.. toctree::
   installation

Tests
======
.. toctree::
   tests

Tutorial
========
.. toctree::
   tutorial

Documentation
=============
.. toctree::
   documentation
  
Benchmark
==========
.. toctree::
   benchmark

Changelog
==========
.. toctree::
   changelog

Support
=======
.. toctree::
   support

Indices and tables
==================
* :ref:`search`