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http://dx.doi.org/10.3745/KIPSTD.2005.12D.6.921

Development of a general purpose molecular simulation system from microscopic to mesoscopic scales  

Oh, Kwang-Jin (한국과학기술정보연구원 슈퍼컴퓨팅센터)
Publication Information
The KIPS Transactions:PartD / v.12D, no.6, 2005 , pp. 921-930 More about this Journal
Abstract
In this paper, a general purpose molecular simulation system which has been developed by the author, are described. One of the most advantageous features is that the molecular simulation system can handle a coarse-grained model as well as an all-atom mode. Therefore, we can simulate mesoscopic phenomena as well as microscopic phenomena with the help of Langevin dynamics simulation and dissipative particle dynamics simulation techniques. Thus we could study anesthesia, protein folding, biopolymer flow in microchannel with single framework, which spans from microscopic to mesoscopic scales. We expect that we can also simulate many other bio/nano systems of technological importance which are not feasible by means of molecular dynamics simulation technique. Finally, performance data are shown and a bottleneck is identified for future optimization.
Keywords
Molecular Simulation;
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