Workshop on GPU Programming for Molecular Modeling

August 2-4, 2013
Urbana, Illinois, USA

The GPU Programming for Molecular Modeling workshop will extend GPU programming techniques to the field of molecular modeling, including subjects such as particle-grid algorithms (electrostatics, molecular surfaces, density maps, and molecular orbitals), particle-particle algorithms with an emphasis on non-bonded force calculations, radial distribution functions in GPU histogramming, single-node multi-GPU algorithms, and GPU clusters. Specific examples utilizing the NAMD and VMD software programs will be introduced and discussed in detail. Participants are invited and encouraged to bring their own molecular modeling problems to the workshop, for group discussion of how to address those problems via accelerated GPU hardware.

The workshop is designed for researchers in computational and/or biophysical fields who seek to extend their GPU programming skills to include molecular modeling. Advanced lecture sessions will be followed by extended discussion periods between lecturers and participants and laboratory time in which students will be able to work on their own molecular modeling GPU codes.

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