Molecular Simulations With The MD-Grape Special-Purpose Computer
Fifty years ago computer simulation studies were almost unheard of. Today they are indispensable tools in many areas of human endeavor, notably in science, technology and economics. The causes for this are twofold. First, while a mathematical description or model of a phenomenon is usually possible, the equations arising from such models are often intractable either because they cannot be solved analytically or because the number of variables is too large to be conveniently handled. In these cases the only way to make progress is to resort to approximate or numerical techniques. Second, of course, is the invention, perfection and mass production of the microchip which has brought extraordinary computational power within the reach of even the most miserly research budget. Together these facts have fueled the explosive development of the field of computational science.
KeywordsMolecular Simulation Quantum Mechanical Method Fast Multipole Method Empirical Force Field Fluctuate Charge Model
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- 1.Allen, M. P. and Tildesley, D. J. (1987) Computer Simulation of Liquids, Oxford University Press, London.Google Scholar
- 4.Davydov, A. S. (1991) Quantum Mechanics, 2nd edit., Pergamon Press, Oxford.Google Scholar
- 6.Szabo, A. and Ostlund, N. S. (1989) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Mc Graw-Hill, New York.Google Scholar
- 7.Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986) Ab Initio Molecular Orbital Theory, J. Wiley and Sons, New York.Google Scholar
- 8.Parr, R. G. and Yang, W. (1989) Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford.Google Scholar
- 9.Burkett, U. and Allinger, N. L. (1982) Molecular Mechanics, Am. Chem. Soc., Washington, D. C..Google Scholar
- 10.Pople, J. A. and Beveridge, D. L. (1970) Approximate Molecular Orbital Theory, Mc Graw-Hill, New York.Google Scholar
- 11.See, for example, the articles in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, Vol. 2, W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson (eds.), ESCOM, Leiden (1993).Google Scholar
- 13.Rappé, A. K. and Goddard, III, W. A. (1991) Charge Equilibration for Molecular Dynamics Simulations, Mol. Phys., 95 3358–3363.Google Scholar