National Center for Computation in Chemistry

Anonymous, A Study of a National Center For Computation in Chemistry, National Academy of Sciences, Washington, DC, 1974. 

Efforts to Create a National Center for Computation in Chemistry... 

National Academy of Sciences-National Research Council, Planning Committee for a National Resource for Computation in Chemistry, The Proposed National Resource for Computation in Chemistry A User-Oriented Facility. National Academy of Sciences, Washington, DC, 1975, pp. iv-3. See also. National Academy of Sciences-National Research Council, Planning Committee for a National Resource for Computation in Chemistry, Needs and Opportunities for the National Center for Computation in Chemistry (NRCC). National Academy of Sciences, Washington, DC, 1976. 

In summary then, the story of the effort to create the National Resource for Computation in Chemistry was one of determination and persistence, in particular on the part of such individuals as Harrison Shull and Peter Lykos. Like a cat with nine lives, the idea of a national center simply would not die. The center was to represent the coming of age of computational chemistry. Following the examples of the national accelerator laboratories of physics and the national observatories of astronomy, the National Resource for Computation in Chemistry was to be chemistry s bid to enter the realm of big science. As Shull stated in 1974 I really am impressed with the fact that chemistry has a tendency, because it is a little science, to develop chemists who think small. I want to say that it is high time for chemistry to be bold and not timid, to look ahead with visions rather than with minute concern about the little things that seem to bother us and bog us down. °... 

The primary cause of the demise of the National Resource for Computation in Chemistry was indifference on the part of the chemists who might have used it. But why should the chemists, many of whom had worked quite hard to bring about the creation of the national center, have felt so indifferent toward it The answer lies in changes in computer technology in the late 1970s and early 1980s, which made the NRCC essentially obsolete by the time it was created. 

Rychlewski devoted much of his energy and talent to his educational and administrative duties. In 1992, he got involved in creating the Poznan Supercomputing and Networking Center for computational chemistry and physics. Between 1998 and 2001, he served as an advisor for scientific and innovative policy to the Minister of Science and as a member of the Prime Minister s Advisory Council for Informatics. As a member of the National Council for Science of Solidarnosc he made significant contributions to the reform of the academic education and of scientific codification. 

TMC ported CHARMM22, which passed its test suite and is being optimized. Installations that have a chemistry-based component in their efforts include Columbia University s Center for Biomolecular Simulation, Los Alamos National Laboratory, Sandia National Laboratory, and the University of Minnesota Army High Performance Computing Research Center. 

This work was supported by the National Science Foundation. BJS thanks Dave Vanden Bout for many stimulating discussions. BJS gratehilly acknowledges the support of a National Science Foundation Postdoctoral Fellowship in Chemistry, and the allocation of computational resources from the San Diego Supercomputing Center. 

Mihai V. Putz, PhD, is currently Associate Professor of theoretical and computational physical chemistry at West University of Timisoara, Romania. He has been recognized for his valuable contributions in computational, quantum, and physical chemistry. He is Editor-in-Chief of the InternationalJournal of Chemical Modeling and the International Journal of Environmental Sciences. He is member of many professional societies and has received several national and international awards from organizations such as the Romanian National Authority of Scientific Research, Romanian Ministry of Research, the German Academic Exchange Service DAAD and the Center of International Cooperation of Free University Berlin, among others. 

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