The Shake-and-Bake procedure has extended the range of direct methods to include structures containing as many as 1000 unique non-H atoms in the asymmetric unit. However, such applications can require a prodigious amount of computer time. Fortunately, Shake-and-Bake is pleasantly parallel in that a simple master-worker model can be used to effectively distribute trial structures to available processors.

SnB v2.3 includes support for clusters of commodity processors running under Linux. SnB v2.3 is also grid enabled in that is runs under CONDOR¹, utilizing available background cycles, and under GLOBUS², enabling a user to submit jobs to machines on a "computational grid". The use of JAVA and FORTRAN allows for easy movement between different multiprocessing platforms.

Click here to view a paper that discusses the SnB multiprocessing options in detail.

1. M. Lizkow, M. Livny & M.W. Mutka, Proc 8^th ICDCS, 104-111, 1998.
2. I. Foster & C. Kesselman, Int'l, J. Super. Apps., 11(2): 115-128, 1997