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DESMOND 3.0 Workshop

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15 Mar 2012 10:00
end
15 Mar 2012 17:30
venue
Jülich Supercomputing Centre, Rotunda (Building 16.4)

D. E. Shaw Research will be conducting two free Desmond 3.0 workshops and tutorials at the Jülich Supercomputing Center on Thursday, March 15,
2012. The workshops will include exercises in preparing structure files, simulating the system, and analyzing results. The beginner workshop will focus on simple protein simulations, as well as basic workflow issues, and the advanced workshop will include configuring advanced options, preparing a membrane protein simulation, an example of FEP relative binding free energy calculation, and, if time permits, a metadynamics example.

The workshops will be held in Building 16.4 room N301 (Rotunde) in two sessions; the beginner workshop will be held from 10:00 AM to 1:00 PM (lunch provided), and the advanced workshop will be held from 2:30 PM to 5:30 PM (refreshments provided). Each participant will have a dedicated remote server running Desmond but must provide their own laptops to access the server. To access the wireless network participants either need access to eduroam or the laptop needs to be registered to access the Jülich WLAN (ssid: fzj). To use the latter option please submit the MAC address of your laptop's wireless adapter with your registration.

For any questions and to register for either or both workshops, please email An.Do@DEShawResearch.com. Please include your name, email address, and affiliation with your registration.


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