Dear Jeff, I have seen that you included in your description also Jupyter as benefit from your project. Jupyter is planned to come in via a different project but you can leave all the other benefits in.
Thanks, Sandra ------------------------------------------------------------------------------------------------------------ Sandra Gesing Research Assistant Professor, Department of Computer Science and Engineering Computational Scientist, Center for Research Computing University of Notre Dame http://www3.nd.edu/~sgesing ------------------------------------------------------------------------------------------------------------ On Sat, Mar 19, 2016 at 6:38 PM, Jeffery Kinnison < [email protected]> wrote: > Good evening, > > I have been communicating with Suresh and Marlon about creating a gateway > for Molecular Dynamics (MD) simulation and analysis software, specifically > the OpenMM software package (http://openmm.org/) and the MDTraj analysis > framework (http://mdtraj.org). MD studies typically require hundreds to > thousands of independent simulations distributed over a cluster to gather > sufficient data, with simulations running for days, weeks, months, or > longer, depending on the size of the molecule. Because of these > considerations, tools are needed for creating and distributing simulations, > monitoring simulations as they run, and performing certain actions as > events occur during simulation. > > The goal of this project is to extend Apache Airavata in the following > ways: > > - monitoring running simulations for user-defined events > - performing user-defined actions when an event occurs > - monitoring system resources > - streaming partial simulation results and system resource usage > > I have previously collaborated on a piece of software called Folding@Work > (named for Folding@Home <https://folding.stanford.edu/home/>), which > distributes simulations and returns partial results for analysis, which > could serve as a prototype for the functionality described above. > > This project is being considered as a Google Summer of Code proposal, and > I would appreciate any comments or suggestions to improve these ideas. > > Best, > Jeff Kinnison > > > > >
