Desmond Workshop

Tuesday October 27, 2009

This one-day workshop  introduced researchers to the newly released version (v.2.2) of Desmond software from D. E. Shaw Research, used for molecular dynamics simulations of biological molecules. Attendees learned the basic concepts underlying Desmond, and how to run simulations and analyze results. The workshop was co-hosted by the National Resource for Biomedical Supercomputing (NRBSC) and the Pittsburgh Supercomputing Center (PSC), with instructors from D. E. Shaw Research, the NRBSC, and the PSC. Topics included preparing structure files, setting system constraints, specifying force fields, and post-simulation analysis. A hands-on lab session provided an opportunity to work with Desmond on local workstations and large scale PSC systems.

The workshop was geared toward life science researchers but was also of interest to anyone investigating molecular motions and interactions using computer simulation techniques. A broad familiarity with the concepts of molecular dynamics simulations and a working knowledge of Unix was recommended.

Last Updated on Tuesday, 23 October 2012 15:16  

About Outreach and Training

Workshops incorporate both lectures and extensive hands-on sessions. Programming exercises are carefully designed to reinforce concepts and techniques taught in class.

Instructors have strong scientific and technical backgrounds and are available for individual consultation, including help with participants' own coding needs.

Biomedical Workshops

The education and outreach program of the NRBSC includes workshops and online teaching tools, online courses, and workshop webcasts, among other approaches.

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