A parallel molecular dynamics simulation code for dialkyl cationic surfactants


Surridge, M., Tildesley, D.J., Kong, Y.C. and Adolf, D.B. (1996) A parallel molecular dynamics simulation code for dialkyl cationic surfactants. Parallel Computing, 22, (8), 1053-1071.

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Description/Abstract

We have developed a new simulation code, COMFORT, for the study of assemblies of flexible surfactant molecules, structured for parallel execution and specialised to surfactants with dialkyl chain geometry. The approach is a hybrid domain-decomposition and systolic-loop algorithm which is suitable for systems composed of long chain molecules and with tens of thousands of atoms in total. The algorithm uses a modified Ewald technique for two dimensionally periodic systems which has been successfully parallelized. The code was designed to be highly portable between machines of different architectures. The code has been tested on a number of platforms including the Intel iPSC/860, the IBM SP1, the CRAY T3D, a SGI Power Challenge and a number of workstation clusters. We demonstrate that scalable parallel computing technology, combined with appropriate software, can provide a commercially viable simulation system for use in the exploration and development of surfactant assemblies.

Item Type: Article
ISSNs: 0167-8191
Keywords: molecular dynamics; simulation; implementation; parallel architectures; performance; workstation clusters; portability
Divisions: Faculty of Physical Sciences and Engineering > Electronics and Computer Science
Faculty of Physical Sciences and Engineering > Electronics and Computer Science > IT Innovation Centre
ePrint ID: 257292
Date Deposited: 14 Feb 2003
Last Modified: 27 Mar 2014 19:59
Publisher: Elsevier Science
Further Information:Google Scholar
ISI Citation Count:9
URI: http://eprints.soton.ac.uk/id/eprint/257292

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