I created it a few minutes ago. Best, Jeff K.
On Mon, Mar 21, 2016 at 5:06 PM, Pierce, Marlon <[email protected]> wrote: > HI Jeff, > > Please go ahead and start a draft proposal in the GSOC 2016 site. > > Thanks, > > Marlon > > From: Sandra Gesing <[email protected]> > Reply-To: "[email protected]" <[email protected]> > Date: Monday, March 21, 2016 at 5:05 PM > To: "[email protected]" <[email protected]> > Subject: Re: GSoC Proposal: In-Situ Molecular Dynamics Data Analysis > > 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 >> >> >> >> >> >
