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Multiscale Molecular Modelling30 June, 10 09:00 AM - 03 July, 10 04:00 PMe-Science Institute, 15 South College Street, EdinburghOrganiser: Ben Leimkuhler |
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Any slides or other material generated as a result of this event can be found at: www.nesc.ac.uk/action/esi/contribution.cfm?Title=1030 | ||||||
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Molecular simulation has become an essential tool in chemistry, physics, biology and engineering. Advances in computer hardware and computational methods are enabling direct calculation of mechanical properties of novel materials, dynamics of reaction processes on surfaces and in aqueous solution, and the conformational sampling of crucial parts of biomolecular landscapes. The challenge, as always, is to push up the timescale of simulation and the sizes of systems treated, while not sacrificing essential features of the molecular landscape (modelling of various types of bonds, Pauli repulsion, and electrostatic interactions). Until now, advances in uniprocessor performance have been a strong driver for increases in accessible timescale but various major research projects have also yielded effective and versatile parallel computing methods, for example in treating the long range forces in extended systems. As uniprocessor performance increases tail off, the search is on for new types of methods that can continue to offer speed increases in the setting of distributed hybrid architectures, or the grid. An interesting recent development which is becoming prominent in the molecular simulation literature is the reformulation of molecular modelling in terms of path sampling strategies, whereby multiple trajectories are used to probe complex configurational pathways, often disturbing thermodynamic equilibrium to enhance mobility or to force rare transitions. These multiscale molecular algorithms are well suited to implementation in an event-driven distributed computing setting. Other aspects of high current interest include time-stepping methods, methods for free energy calculation and reaction rates, quantum mechanics and challenges relevant to applications in materials science and biochemistry. For information regarding expenses please contact Ben Leimkuhler b.leimkuhler@ed.ac.uk For further information please see the website at: http://kac.maths.ed.ac.uk/MMM2010 WebcastThis meeting was webcast live. For the majority of the meetings that we broadcast, we keep a copy (for a limited period) and make it available from the event material page. This copy of the webcast is normally available the day after the meeting. Target AudienceThis meeting is open to all researchers interested in this area. ProgrammeThis event is provisionally scheduled to start at 09:00 Wednesday 30 June 2010 and close at 16:00 on Saturday 03 July 2010. A programme is available at: http://www.nesc.ac.uk/esi/events/1030/programme.pdf A dinner is being held in Heights Restaurant on the 01 July at 19:30 AccommodationAssistance with accommodation is offered once you have registered. We can arrange accommodation for delegates or if they prefer they can arrange their own. If a delegate would like to stay in University Accommodation please indicate this on your registration form using the special requirements box. Registration
Registration for this event is now closed. To enquire about an application or to cancel a previous application please contact NeSC Administration. Related Links
http://kac.maths.ed.ac.uk/MMM2010 Important Dates18 Jan - Registration Opens TravelFull details on how to get to the e-Science Institute are available at: EnquiriesEnquiries should be made directly to our Conference Administrator.
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