Shake-and-Bake on the grid

Computational and data grids represent an emerging technology that allows geographically and organizationally distributed resources (e.g. computing and storage resources) to be linked and accessed in a fashion that is transparent to the user, presenting an extension of the desktop for users whose computational, data and visualization needs extend beyond their local systems. The New York State Grid is an integrated computational and data grid that provides web-based access for users from around the world to computational, application and data storage resources. This grid is used in a ubiquitous fashion, where the users have virtual access to their data sets and applications, but do not need to be made aware of the details of the data storage or computational devices that are specifically employed. Two of the applications that users worldwide have access to on a variety of grids, including the New York State Grid, are the SnB and BnP programs, which implement the Shake-and-Bake method of molecular structure (SnB) and substructure (BnP) determination, respectively. In particular, through our grid portal (i.e. logging on to a web site), SnB has been run simultaneously on all computational resources on the New York State Grid as well as on more than 1100 of the over 3000 processors available through the Open Science Grid.