Allen, Michael P. (2007) Educational aspects of molecular simulation. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, JUL 09-14, 2006. Published in: MOLECULAR PHYSICS, 105 (2-3). pp. 157-166.

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Abstract

This article addresses some aspects of teaching simulation methods to undergraduates and graduate students. Simulation is increasingly a cross-disciplinary activity, which means that the students who need to learn about simulation methods may have widely differing backgrounds. Also, they may have a wide range of views on what constitutes an interesting application of simulation methods. Almost always, a successful simulation course includes an element of practical, hands-on activity: a balance always needs to be struck between treating the simulation software as a 'black box', and becoming bogged down in programming issues. With notebook computers becoming widely available, students often wish to take away the programs to run themselves, and access to raw computer power is not the limiting factor that it once was; on the other hand, the software should be portable and, if possible, free. Examples will be drawn from the author's experience in three different contexts. (1) An annual simulation summer school for graduate students, run by the UK CCP5 organization, in which practical sessions are combined with an intensive programme of lectures describing the methodology. ( 2) A molecular modelling module, given as part of a doctoral training centre in the Life Sciences at Warwick, for students who might not have a first degree in the physical sciences. ( 3) An undergraduate module in Physics at Warwick, also taken by students from other disciplines, teaching high performance computing, visualization, and scripting in the context of a physical application such as Monte Carlo simulation.

Item Type:	Conference Item (UNSPECIFIED)
Subjects:	Q Science > QC Physics
Journal or Publication Title:	MOLECULAR PHYSICS
Publisher:	TAYLOR & FRANCIS LTD
ISSN:	0026-8976
Date:	January 2007
Volume:	105
Number:	2-3
Number of Pages:	10
Page Range:	pp. 157-166
Identification Number:	10.1080/00268970601138721
Publication Status:	Published
Title of Event:	3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS)
Location of Event:	Blaine, WA
Date(s) of Event:	JUL 09-14, 2006
URI:	http://wrap.warwick.ac.uk/id/eprint/32220

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