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Abstract: Classical molecular dynamics simulation of a macromolecule requires the use of an efficient time-stepping scheme that can faithfully approximate the dynamics over many thousands of timesteps. Because these problems are highly nonlinear, accurate approximation of a particular solution trajectory on meaningful time intervals is neither obtainable nor desired, but some restrictions, such as symplecticness, can be imposed on the discretization which tend to imply good long term behavior. The... (Update)
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...at MSRI is supported by the National Science Foundation. This work was also supported by NSF DMS 9627330. 1 2 LEIMKUHLER AND REICH [8, 6], the systems are characterized by a multiplicity of timescales, generally meaning that a qualitatively important dynamic is manifest on a...
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BibTeX entry: (Update)
B.J. Leimkuhler, S. Reich, and R. D. Skeel. Integration methods for molecular dynamics. In Mathematical approaches to biomolecular structure and dynamics, Seiten 161--185, New York, 1996. Springer. http://citeseer.ist.psu.edu/article/leimkuhler94integration.html More
@misc{ leimkuhler96integration,
author = "B. Leimkuhler and S. Reich and R. Skeel",
title = "Integration methods for molecular dynamics",
text = "B.J. Leimkuhler, S. Reich, and R. D. Skeel. Integration methods for molecular
dynamics. In Mathematical approaches to biomolecular structure and dynamics,
Seiten 161--185, New York, 1996. Springer.",
year = "1996",
url = "citeseer.ist.psu.edu/article/leimkuhler94integration.html" }
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