Computer Simulation by Molecular Dynamics as a Tool for Modelling of Molecular Systems |
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| Authors: | W. F. Van Gunsteren |
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| Affiliation: | 1. Department of Physical Chemistry , University of Groningen , Nijenborgh 16, 9747 AG , Groningen , The Netherlands;2. Department of Physics , Free University , P.O. Box 7161, 1007 MC , Amsterdam , The Netherlands |
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| Abstract: | Abstract A survey is given of methods for simulation of molecular systems on a computer. The various assumptions, approximations and limitations are discussed and the possibility of making comparisons with experimental quantities is assessed. Finally, a number of practical applications of molecular dynamics simulation techniques in chemistry are reviewed. |
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| Keywords: | Molecular systems molecular dynamics chemistry |
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