Radical Ensemble Molecular Dynamics (MD) Toolkit.
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.
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/)
- Vivek Balasubramanian
- Ioannis Paraskevakos
- Mark Santcroos
- Antons Treikalis
- Ole Weidner
- Nikhil Shenoy
0.2 Release February 04. 2015
- all patterns tested, working and documented
- ci integration and development of unit-test suite
- new pattern: AllPairs (developed by Giannis)
- profiling support - see http://radicalensemblemd.readthedocs.org/en/latest/dev_profiling.html
- ensemblemd-version tool to report version
- 12 tickets addressed: - see: https://github.com/radical-cybertools/radical.ensemblemd/issues?q=milestone%3A0.2
0.1 Initial Version November 11. 2014
- Initial release. Rudimentary functionality, working examples for * BagOfTasks * Pipeline * Repex * Simualtion-Analysis