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Croatica Chemica Acta, Vol. 78 No. 2, 2005.

Original scientific paper

Fast Parallel Molecular Simulations

Urban Borštnik
Milan Hodošček
Dušanka Janežič

Full text: english pdf 308 Kb

page 211-216

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Abstract

We have developed and built several clusters of Personal Computers (PCs) that we use to perform parallel molecular simulations of chemically, physically, and biologically relevant systems. We describe the distinguishing networking topology of our clusters that enable them to perform classical and quantum mechanical computer simulations faster than standard PC clusters. Several techniques that we have used in parallelizing simulation programs are described. We employed these clusters for simulations of several different molecular systems. Also the computational performance of these simulations on our PC clusters is presented.

Keywords

parallel computing; molecular simulations; molecular dynamics

Hrčak ID:

14

URI

https://hrcak.srce.hr/14

Publication date:

15.6.2005.

Article data in other languages: croatian

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