Neighbour lists: Difference between revisions
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Carl McBride (talk | contribs) (New page: {{Stub-general}} '''Neighbour lists''' are used to speed up both molecular dynamics and Monte Carlo simulations. ==Verlet neighbour list== The Verlet neighbour list <ref>[http://dx...) |
Carl McBride (talk | contribs) m (Added a related reference) |
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The Brode-Ahlrichs algorithm <ref>[http://dx.doi.org/10.1016/0010-4655(86)90230-4 Stefan Brode and Reinhart Ahlrichs "An optimized MD program for the vector computer cyber 205", Computer Physics Communications '''42''' pp. 51-57 (1986)]</ref> | The Brode-Ahlrichs algorithm <ref>[http://dx.doi.org/10.1016/0010-4655(86)90230-4 Stefan Brode and Reinhart Ahlrichs "An optimized MD program for the vector computer cyber 205", Computer Physics Communications '''42''' pp. 51-57 (1986)]</ref> | ||
==Linked cell lists== | ==Linked cell lists== | ||
Linked cell lists <ref>[http://dx.doi.org/10.1016/0021-9991(73)90046-6 B. Quentrec and C. Brot "New method for searching for neighbors in molecular dynamics computations", Journal of Computational Physics '''13''' pp. 430-432 (1973)]</ref> <ref>R. W. Hockney | Linked cell lists <ref>[http://dx.doi.org/10.1016/0021-9991(73)90046-6 B. Quentrec and C. Brot "New method for searching for neighbors in molecular dynamics computations", Journal of Computational Physics '''13''' pp. 430-432 (1973)]</ref> <ref>R. W. Hockney and J. W. Eastwood "Computer Simulation Using Particles", Taylor & Francis (1987) § 8-4-2 ISBN 978-0-85274-392-8 </ref> | ||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | |||
*[http://www.ccp5.ac.uk/ftpfiles/ccp5.newsletters/8/pdf/thompson.pdf S. M. Thompson "Use of Neighbour Lists In Molecular Dynamics", CCP5 Newsletter '''8''' pp. 20-28 (1983)] | |||
==External resources== | ==External resources== | ||
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.19 The Verlet neighbour list] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)]. | *[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.19 The Verlet neighbour list] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)]. | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Latest revision as of 16:20, 27 July 2010
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Neighbour lists are used to speed up both molecular dynamics and Monte Carlo simulations.
Verlet neighbour list[edit]
The Verlet neighbour list [1]
Brode-Ahlrichs algorithm[edit]
The Brode-Ahlrichs algorithm [2]
Linked cell lists[edit]
References[edit]
- ↑ Loup Verlet "Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules", Physical Review 159 pp. 98-103 (1967)
- ↑ Stefan Brode and Reinhart Ahlrichs "An optimized MD program for the vector computer cyber 205", Computer Physics Communications 42 pp. 51-57 (1986)
- ↑ B. Quentrec and C. Brot "New method for searching for neighbors in molecular dynamics computations", Journal of Computational Physics 13 pp. 430-432 (1973)
- ↑ R. W. Hockney and J. W. Eastwood "Computer Simulation Using Particles", Taylor & Francis (1987) § 8-4-2 ISBN 978-0-85274-392-8
Related reading
External resources[edit]
- The Verlet neighbour list sample FORTRAN computer code from the book M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989).