Computational Chemistry


Current efforts are directed towards the development of high performance portable and scalable molecular dynamics codes including proper modelling of electrostatic fields. This effort forms part of the Department of Defense High Performance Computing Modernization Program's (DoD HPCMP) Common High Performance Software Support Initiative (CHSSI) in the Computational Chemistry and Materials Science (CCM) Computational Technology Area (CTA) lead by Capt Scott G Wierschke at Phillips Laboratory at Edwards Air Force Base.

The focus of this effort is on the integration of multipole-like algorithms for electrostatic forces in molecular dynamics simulations. In the project, two multipole-like algorithms and a multigrid algorithm will be integrated into the NAMD molecular dynamics package from the University of Illinois. Our effort consists in integrating a data parallel, non-adaptive three--dimensional code based on Dr. Chris Anderson's hierarchical O(N) N-body algorithm derived from computational elements based on Poisson's formula. DR. Alan McKenney is integrating a three--dimensional nonadaptive code based on Dr. Vladimir Rokhlin and Dr. Leslie Greengard's multipole algorithm, while Dr. Achi Brandt is involved in the multigrid version of NAMD with fast algorithms for electrostatic foces. The project is lead by Dr. Ruth Pachter of the Materials Laboratory at Wright-Patterson Air Force Base,