The National Resource for Computation in Chemistry

Anonymous, Needs and Opportunities For the National Resource For Computation in Chemistry (NRCC), National Academy of Sciences, Washington, DC, 1976. 

While at the National Resource for Computation in Chemistry, I have developed a general classical simulation program, called, CLAMPS (for classical many particle simulator)(5) capable of performing MC and MD simulations of arbitrary mixtures of single atoms. The potential energy of a configuration of N atoms at positions R = (r, ..., r and with chemical species aj,..., o is assumed to be a pairwise sum of spherically symmetric functions. 

CLAMPS was written with support from the National Resource for Computation in Chemistry and is available from the NRCC for distribution. 

This package is based on code originally developed by the National Resource for Computations in Chemistry The citation for the original code is ... 

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. 

This research was sponsored by the National Aeronautics and Space Administration under Grant No. NSG-2198, and supported in part by the National Resource for Computation in Chemistry under a grant from the National Science Foundation and the Basic Energy Sciences Division of the United States Department of Energy under Contract No. W-7405-ENG-48. One of us (T.F.G.) would like to acknowledge the Camille and Henry Dreyfus Foundation for a Teacher-Scholar Award. 

Michel Dupuis, Proceedings of the Workshop on Recent Developments and Applications of Multi-Configuration Hartree-Fock Methods. Proceedings of a conference held at Texas A8cM University, July 15-17,1980, in National Resource for Computation in Chemistry Proceedings, No. 10, NTIS, Springfield, VA, 1981. 

Based on a symposium cosponsored by the ACS Divisions of Computers in Chemistry and Physical Chemistry and the U.S. National Resource for Computation in Chemistry at the Second Chemical Congress of the North American Continent (180th ACS National Meeting),... 

The Symposium on Supercomputers and Chemistry was organized because we believed that the time was opportune to bring together computer professionals and chemical researchers from several fields to discuss the needs, the opportunities, the accumulating experience, and the novel characteristics of supercomputers in chemical research. This symposium was held at the National Meeting of the American Chemical Society in Las Vegas, Nevada, in August 1980, under the cosponsorship of the ACS Division of Computers in Chemistry, the ACS Division of Physical Chemistry, and the U.S. National Resource for Computation in Chemistry. The speakers included representatives of major computer vendors, several from major U.S. national and industrial research laboratories, representatives of national laboratories in Britain and Japan, and others from universities in the United States, Britain, and Canada. 

M. Dupuis, D. Spangler, and J. J. Wendoloski National Resource for Computations in Chemistry Software Catalog, University of California Berkeley, CA, 1980, Program QGOl The current version is cited as follows ... 

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. 

D. J. Adams, in The Problem of Long-Range Forces in the Computer Simulation of Condensed Media, D. Ceperly, Ed., National Resource for Computation in Chemistry, Berkeley, 1980, p. 13. Periodic, Truncated-Octahedral Boundary Conditions. 

Edwards continued to manage the day-to-day operations. In effect, Stan Hagstrom served as faculty advisor to QCPE. From April 1980 to April 1981, 451 programs were distributed to the United States, 212 to West Germany, 138 to Great Britain, 106 to Japan, and 77 to Switzerland. Also in 1981, the shortlived U.S. National Resource for Computational Chemistry (Lawrence Berkeley Laboratory, Berkeley, California) ceased operations and turned its software collection over to QCPE. 

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. 

Computational chemistry is, in fact, a moderately expensive discipline. The worldwide market for hardware and software in the chemical arena amounts to hundred of millions of (U.S.) dollars per year. Because participation in computational chemistry research calls for a substantial monetary investment, one might be inclined to think that nations that have earned economic prosperity do most of the computational chemistry. Is this correct Are the less affluent countries unable to participate in computational chemistry research because they lack computers and associated resources To find out, and to look for trends in scientific communication in our discipline, we evaluated some demographics of computational chemistry publications. We asked Which countries publish the most, and what are the epicenters of computational chemistry ... 

Chemistry is one of the first scientific disciphnes that employed databases to store the chemical informatioa There are a wide variety of chemical databases available in chemistiy. Here, we describe the list of available chemical databases which are very nsefiil and freqnently nsed for computational modelling and chemoinformat-ics activities. Recently, National Institute of Health (NIH) took initiatives to collect molecular stractures from publicly available resources and oiganized them in a single database called PubChem Database containing over 30 millions of unique molecular entries and made it available for free to the public [93], Due to the huge and continuously increasing amount of data related to chemical information, it is... 

All these developments were the result of the use of large-scale computation equipment in "one of the most extensive and sophisticated areas of computer application" (National Academy of Sciences 1971, 5), though the scarcity of resources hindered their further development. This had not been the case in many other branches of chemistry. Nevertheless, there were still many shortcomings, and for many problems "no substantial agreement yet exists as to how best to handle them" (National Academy of Sciences 1971, 5). 

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