Scientific computing

Acknowledgments. This work was supported by the Petroleum Research Fund of the American Chemical Society (grant 29566-G4), by a K STAR EPSCoR FIRST Award, and by the University of Kansas General Research Fund. The use of the Origin 2000 computer at the Kansas Center for Advanced Scientific Computing is gratefully acknowledged. 

Supported by NSF ASC-9318159, NSF CDA-9422065, NTH Research Resource RR08102, and computer time from the North Carolina Supercomputing Center. An earlier version of this paper was presented at the Eighth SIAM Conference on Parallel Processing for Scientific Computing. 

J. A. Board, Jr. et al.. Scalable variants of Multipole-Accelerated Algorithms for Molecular Dynamics Applications, Proceedings, Seventh SIAM Conference on Parallel Processing for Scientific Computing, SIAM, Philadelphia (1995), pp. 295-300. 

T. W. Clark, J. A. McCammon, L. R. Scott, Parallel molecular dynamics , Proc. of the fifth SIAM conference on Parallel Processing for Scientific Computing, 338-44, 1992. 

Press, W. H. el ah, 1987. Numerical Recipes -- The Art of Scientific Computing, Cambridge University Press, Cambridge. 

Contact information Scientific Computing Modelling NV Vrije Universiteit, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam... 

Unconstrained optimization methods [W. H. Press, et. al.. Numerical Recipes The Art of Scientific Computing, Cambridge University Press, 1986, Chapter 10] can use values of only the objective function, or of first derivatives of the objective function, second derivatives of the objective function, etc. HyperChem uses first derivative information and, in the Block Diagonal Newton-Raphson case, second derivatives for one atom at a time. HyperChem does not use optimizers that compute the full set of second derivatives (the Hessian) because it is impractical to store the Hessian for macromolecules with thousands of atoms. A future release may make explicit-Hessian methods available for smaller molecules but at this release only methods that store the first derivative information, or the second derivatives of a single atom, are used. 

Du Pont Co., Scientific Computing Division, Experimental Station, Wilmington, Del., 1988. 

A common acronym is MFLOPS, millions of floating-point operations per second. Because most scientific computations are limited by the speed at which floating point operations can be performed, this is a common measure of peak computing speed. Supercomputers of 1991 offered peak speeds of 1000 MFLOPS (1 GFLOP) and higher. 

Petzold, L. R. A Description of DASSL A Differential-Algebraic System Solver, Sandia National Laboratory Report SAND82-8637 also in Stepleman, R. S. et al., eds. IMACS Trans, on Scientific Computing, vol. 1, pp. 65-68. 

H.E. Fang, A. C. Ribinson, and K. Cho, Hydrocode Development on the Connection Machine, Minutes of the Fifth SIAM Conference on Parallel Processing for Scientific Computing, Houston, TX, 1991. 

WH Press, BP Flannery, SA Teukolsky, WT Vetterhng. Numerical Recipes The Art of Scientific Computing. Cambridge, UK Cambridge Univ Press, 1989. 

Center for Scientific Computing in Finland http //www.csc.fi/ laaksone/docs/stuff.html... 

Chemistry at Center for Scientific Computing (CSC)—www.csc.fi/lul/csc chem.html Chemists Club Library— http //members.aol.com/chemists/ccl.htm Arco—www.arcochem.com Dow—www.dow.com Dupont—www.dupont.com Coatings... 

Marx, K. D., J. H. S. Lee, and J. C. Cummings. 1985. Modeling of flame acceleration in tubes with obstacles. Proc. of 11th IMACS World Congress on Simulation and Scientific Computation. 5 13-16. 

This work would have been impossible without the continuous financial supports of the Belgian National Fund for Scientific Research, the Loterie Nationale for the conventions N° 9.4593.92 and N° 2,4519.97, the Belgian National Interuniversity Research Programs PAI/IUAP N° P3/49 and P4/10. The calculations reported here were performed at the Namur Scientific Computing Facility (Namur-SCF),... 

Hindmarsh, A.C. (1983) ODEPACK-A systematized collection of ODE solvers, in Scientific Computing (eds R. Stepleman et al), IMACS/North Holland Publishing Company, pp. 55-64. 

This work has been supported in part by grants from the NIH (GM-30580), the Petroleum Research Fund of the American Chemical Society, and the National Science Foundation Office of Advanced Scientific Computing. RML is the recipient of a NIH Research Career Development Award. 

Press WH, Flannery BP, Teukolsky SA, Vetterling WT. Numerical recipes in C. The art of scientific computing. Cambridge, Cambridge University Press, 1994. 

P.J. Lewi, B. Vekemans and L.M. Gypen, Partial least squares (PLS) for the prediction of real-life performance from laboratory results. In Scientific Computing and Automation (Europe) 1990. E.J. Kaijalainen (Ed.). Elsevier, Amsterdam, 1990, pp. 199-210. 

Volume 6 Scientific Computing and Automation (Europe) 1990, Proceedings of the... 

Scientific Computing and Automation (Europe) Conference, 12-15 June 1990, Maastricht, The Netherlands, edited by E.J. Karjalainen Volume 7 Receptor Modeling for Air Quality Management, edited by P.K. Hopke Volume 8 Design and Optimization in Organic Synthesis, by R. Carlson... 

Shah, M. J. (1976) Engineering Simulation Using Small Scientific Computers, Prentice Hall. 

William H Press SAT, William T Vetterling, Brian P Flannery (2002) Numerical recipes the art of scientific computing, Cambridge University Press, Cambridge... 

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