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Radical Ensemble Molecular Dynamics (MD) Toolkit.

Project description

# radical.ensemblemd

The Ensemble MD Toolkit is a Python library for developing and executing large- scale ensemble-based Molecular Dynamics (MD) simulations and workflows. It is being developed by the RADICAL Research Group at Rutgers University. Ensemble MD Toolkit is released under the MIT License.

### Documentation

The latest documentation can be found at http://radicalensemblemd.readthedocs.org/en/latest/.

### Mailing Lists

### Developer Wiki * We maintain a wiki, mostly for internal planning and technical documents at https://github.com/radical-cybertools/radical.ensemblemd/wiki

### Build Status

[![Build Status](http://ci.radical-project.org/buildStatus/icon?job=Ensemble MD)](http://ci.radical-project.org/job/Ensemble MD/)

### Contributors

  • Vivek Balasubramanian
  • Ioannis Paraskevakos
  • Mark Santcroos
  • Antons Treikalis
  • Ole Weidner
  • Nikhil Shenoy

0.2 Release February 04. 2015

0.1 Initial Version November 11. 2014

  • Initial release. Rudimentary functionality, working examples for * BagOfTasks * Pipeline * Repex * Simualtion-Analysis

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