Record Details

Fast Parallel Molecular Simulations

Croatian International Relations Review

View Archive Info
 
 
Field Value
 
Title Fast Parallel Molecular Simulations
Brze paralelne molekularne simulacije
 
Creator Borštnik, Urban
Hodošček, Milan
Janežič, Dušanka
 
Subject parallel computing; molecular simulations; molecular dynamics
 
Description 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.
Razvijeno je i izgrađeno par grozdova osobnih računala (PC) za izvođenje paralelnih molekularnih simulacija raznih kemijskih, fizikalnih i biološki relevantnih sustava. Osebujna topologija umrežavanja ovih grozdova je, u odnosu na standardne PC grozdove, u stanju brže izvoditi klasične i kvantnomehaničke simulacije. Opisano je više tehnika za paraleliziranje simulacijskih programa koji su zatim primjenjeni na niz molekularnih sustava. Diskutirana je tako|er računalna učinkovitost simulacija na predlo`enim PC grozdovima.
 
Publisher Croatian Chemical Society
 
Date 2005
 
Type text
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
 
Format application/pdf
 
Identifier https://hrcak.srce.hr/14
https://hrcak.srce.hr/file/14
 
Source Croatica Chemica Acta
ISSN 0011-1643 (Print)
ISSN 1334-417X (Online)
Volume 78
Issue 2
 
Language eng
 
Rights info:eu-repo/semantics/openAccess
Croatica Chemica Acta is at the highest possible level of Open Access, meaning that all content is immediately and freely available to anyone, anywhere, to be downloaded, printed, distributed, read, reused, self archived, and re-mixed (including commercially) without restriction, as long as the author and the original source are properly at-tributed according to the Creative Commons Attribution 4.0 International License (CC BY). The author(s) hold the copyright and retain publishing rights without restrictions.
CC BY (Creative Commons Attribution) is the most accommodating of public copyright licenses as defined by Creative Commons, a nonprofit organization that provides legal tools for sharing and use of creative works and research. The CC BY license is recommended for maximum dissemination and use of licensed materials. All content published in Croatica Chemica Acta is available under CC BY, meaning anyone is free to use and reuse the content provided the original source and authors are credited. The copyright is held and retained. The author(s) hold the copyright without restrictions.
CC BY is the appropriate license for publicly funded research; it maximizes the potential for both economic and scholarly impact, protects the rights of authors and strengthens the long-standing tradition of appropriate attribution and credit for scholarship.