Abstract
… An intelligence which could, at any moment, comprehend all the forces by which nature is animated and respective positions of the beings of which it is composed, and moreover, if this intelligence were far-reaching enough to subject these data to analysis, it would encompass in that formula both the movements of the largest bodies in the universe and those of the lightest atom: to it nothing would be uncertain, and the future, as well as the past would be present to its eyes. The human mind offers us, faint sketch of this intelligence [1].
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References
P. S. d. Laplace, Theorie Analytique des Probabilities, 3 ed. (Gauthier-Villars, Paris).
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, Journal of Chemical Physics 21, 1087 (1953).
E. Fermi, J. Pasta, and S. Ulam, Document LA-1940 (1955).
B. J. Alder and T. E. Wainwright, J. Chem. Phys. 27, 1208 (1957).
J. B. Gibson, A. N. Goland, M. Milgram, and G. H. Vineyard, Physical Review 120, 1229 (1960).
A. Rahman, Physical Review a-General Physics 136 (2A), A405 (1964).
L. Verlet, Physical Review 165, 201 (1968).
L. Verlet, Physical Review 159, 98 (1967).
A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).
G. D. Harp and B. J. Berne, Physical Review A 2, 975 (1970);
G. D. Harp and B. J. Berne, Journal of Chemical Physics 49, 1249 (1968).
M. P. Allen and D. J. Tildesley, Computer Simulation of liquids. (Oxford: Clarendon, 1987).
D. Frenkel and B. Smit, Understanding Molecular Simulations. (Academic Press: San Diego 2002).
A. Leach, Molecular Modelling. (Prentice Hall 2001);
T. Schlick, Molecular Modeling and Simulation — An Interdisciplinary Guide (Springer, New York, 2002).
M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
C. W. Gear, Report No. ANL-7126, 1966.
J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
J. D. Honeycutt and H. C. Andersen, J. Phys. Chem. 90, 1585 (1986);
J. D. Honeycutt and H. C. Andersen, Chem. Phys. Letts. 108, 535 (1984).
S. D. Stoddard, Phys Rev A8, 1504 (1973).
B. Quentrec and C. Brot, J. Comp. Phys 13, 430 (1973).
D. M. Heyes, Electrostatic potentials and fields in infinite point charge lattice. (1981).
D. Fincham, Molecular Simulation 13, 1 (1994).
T. Darden, York D., Pedersen L., J Chem Phys 98, 10089 (1993);
T. A. Darden, A. Toukmaji, and L. G. Pedersen, Journal De Chimie Physique Et De Physico-Chimie Biologique 94 (7–8), 1346 (1997).
S. Nose, J. Chem. Phys 81, 511 (1984);
S. Nose, Molecular Physics 52, 255 (1984);
W. G. Hoover, Physical Review A 31, 1695 (1985).
H. J. C. Berendsen, J. P. M. Postma, A. van Gunsteren, A. DiNola, and H. R. Haak, J. Chem. Phys. 81, 3684 (1984).
B. Mukherjee, P. K. Maiti, C. Dasgupta, and A. K. Sood, J. Chem. Phys. 126, 124704 (2007).
B. Mukherjee, P. K. Maiti, C. Dasgupta, and A. K. Sood, Acs Nano 2, 1189 (2008);
B. Mukherjee, P. K. Maiti, C. Dasgupta, and A. K. Sood, J. Phys. Chem. B 113, 10322 (2009).
D. A. Case, Darden, T.A., Cheatham III, T.E., Simmerling, C.L., Wang, J., Duke, R.E., Luo, R., Merz, K.M., Wang, B., Pearlman, D.A., Cowley, M., Brozell, S., Tsui, V., Gohlke, H., Mongan, J., Hornak, V., Cui, G., Beroza, P., Schafmeister, C., Caldwell, J.W., Ross, W.S., Kollman, P.A., AMBER 8 (University of California, San Francisco., 2004).
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, JACS 117, 5179 (1995).
G. Hummer, J. C. Rasaiah, and J. P. Noworyta, Nature 414 (6860), 188 (2001); B. Mukherjee, P. K. Maiti, C. Dasgupta, and A. K. Sood, J. Chem. Phys. 126(2007).
B. Mukherjee, P. K. Maiti, C. Dasgupta, and A. K. Sood, Journal of Nanoscience and Nanotechnology 9, 5303 (2009).
E. Hernandez, C. Goze, P. Bernier, and A. Rubio, Phys. Rev. Letts. 80, 4502 (1998).
K. N. Kudin, G. E. Scuseria, and B. I. Yakobson, Physical Review B 64, (2001).
A. K. Rappe, Goddard, W. A. III, J. Phys. Chem 95, 3358 (1991).
S. L. Mayo, B. D. Olafson, and W. A. Goddard, J. Phys. Chem. 94, 8897 (1990).
W. H. Moon and H. J. Hwang, Physica E-Low-Dimensional Systems & Nanostructures 23 (1–2), 26 (2004).
M. Santosh, P. K. Maiti, and A. K. Sood, Journal of Nanoscience and Nanotechnology 9, 5425(2009).
J. F. Waters, P. R. Guduru, M. Jouzi, J. M. Xu, T. Hanlon, and S. Suresh, App. Phys. Letts. 87 (2005).
B. I. Yakobson, C. J. Brabec, and J. Bernholc, Phys. Rev. Letts. 76, 2511 (1996).
J. P. Lu, Phys. Rev. Letts., 79, 1297 (1997).
A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B 49, 5081 (1994).
C. Y. Li and T. W. Chou, Journal of Nanoscience and Nanotechnology 6, 54 (2006).
P. H. Hunenberger, Adv. Polym. Sci., 173, 105(2005).
This article is based on the set of lectures I gave in the SERC school at IIT, Guwahati in 2008. I have greatly benefitted from the excellent set of lectures on the subject by Prof. David Kofke, University at Buffalo, The State University of New York.
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Kumar, H., Maiti, P.K. (2011). Introduction to Molecular Dynamics Simulation. In: Santra, S.B., Ray, P. (eds) Computational Statistical Physics. Texts and Readings in Physical Sciences. Hindustan Book Agency, Gurgaon. https://doi.org/10.1007/978-93-86279-50-7_6
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