This title appears in the Scientific Report :
2006
Please use the identifier:
http://dx.doi.org/10.1016/j.molliq.2005.11.029 in citations.
Please use the identifier: http://hdl.handle.net/2128/12124 in citations.
Optimization of neighbor list techniques in liquid matter simulations
Optimization of neighbor list techniques in liquid matter simulations
The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases,...
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Personal Name(s): | Sutmann, G. |
---|---|
Stegailov, V. | |
Contributing Institute: |
Zentralinstitut für Angewandte Mathematik; ZAM |
Published in: | Journal of molecular liquids, 125 (2006) |
Imprint: |
New York, NY [u.a.]
Elsevier
2006
|
DOI: |
10.1016/j.molliq.2005.11.029 |
Document Type: |
Journal Article |
Research Program: |
Scientific Computing |
Series Title: |
Journal of Molecular Liquids
125 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/12124 in citations.
The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases, an efficiency gain of approximate to 50% is found if parameters are chosen adequately. Test cases are presented for Lennard-Jones systems at different state points. Good agreement between analytical model and simulation results is found. (c) 2005 Elsevier B.V All rights reserved. |