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Site Announcements
- Check out the gpucomputing.net documentation file.
- Join the GPU Computing Research Forum which meets via WebEx the 1st and 3rd Wednesdays of each month from 10 -11 AM Central Time beginning September 15.
- GPU Technology Conference (GTC 2010) - Sumit Schedule Available Online
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Molecular Modeling
Welcome to the Molecular Modeling community.
This community covers the full range of molecular modeling applications on GPUs. I invite group members to post links to recent publications, links to calls for participation for journals and conferences, and exchange example codes and ideas for GPU algorithms. I would especially like to maintain a bibliography of research papers on the use of GPUs in the many branches of molecular modeling, and would encourage others to contribute to the list of GPU papers that I've already started here.
John E. Stone, University of Illinois at Urbana-Champaign
Julie Mitchell, University of Wisconsin-Madison
Featured Stories and Papers
Initial List of GPU Molecular Modeling Papers
- Probing Biomolecular Machines with Graphics Processors. James C. Phillips, John E. Stone. Communications of the ACM 52(10):34-41, 2009.
- GPU Clusters for High Performance Computing. Volodymyr Kindratenko, Jeremy Enos, Guochun Shi, Michael Showerman, Galen Arnold, John E. Stone, James Phillips, Wen-mei Hwu. In Workshop on Parallel Programming on Accelerator Clusters (PPAC), IEEE Cluster 2009. In press.
- Friedrichs, M.S., Eastman, P., Vaidyanathan, V., Houston, M., Legrand, S., Beberg, A.L., Ensign, D.L., Bruns, C.M., and Pande, V.S. Accelerating molecular dynamic simulation on graphics processing units. Journal of Computational Chemistry 30, 6 (2009), 864–872.
- Long time-scale simulations of in vivo diffusion using GPU hardware. Elijah Roberts, John E. Stone, Leonardo Sepulveda, Wen-mei W. Hwu, and Zaida Luthey-Schulten. In IPDPS '09: Proceedings of the 2009 IEEE International Symposium on Parallel & Distributed Processing, pp. 1-8, 2009.
- High performance computation and interactive display of molecular orbitals on GPUs and multi-core CPUs. John E. Stone, Jan Saam, David J. Hardy, Kirby L. Vandivort, Wen-mei W. Hwu, and Klaus Schulten. In Proceedings of the 2nd Workshop on General-Purpose Processing on Graphics Processing Units, ACM International Conference Proceeding Series, volume 383, pp. 9-18, 2009.
- Multilevel summation of electrostatic potentials using graphics processing units. David J. Hardy, John E. Stone, and Klaus Schulten. Journal of Parallel Computing, 35:164-177, 2009.
- Dynerman, D., Butzlaff, E., and Mitchell, J.C. CUSA and CUDE: GPU-accelerated methods for estimating solvent accessible surface area and desolvation. Journal of Computational Biology 16, 4 (2009), 523–537.
- Ufimtsev, I.S. and Martinez, T.J. Quantum chemistry on graphical processing units. Strategies for two-electron integral evaluation. Journal of Chemical Theory and Computation 4, 2 (2008), 222–231.
- Adapting a message-driven parallel application to GPU-accelerated clusters. James C. Phillips, John E. Stone, and Klaus Schulten. In SC '08: Proceedings of the 2008 ACM/IEEE Conference on Supercomputing, Piscataway, NJ, USA, 2008. IEEE Press.
- GPU acceleration of cutoff pair potentials for molecular modeling applications. Christopher I. Rodrigues, David J. Hardy, John E. Stone, Klaus Schulten, and Wen-mei W. Hwu. In CF'08: Proceedings of the 2008 conference on Computing Frontiers, pp. 273-282, New York, NY, USA, 2008. ACM.
- GPU computing. John D. Owens, Mike Houston, David Luebke, Simon Green, John E. Stone, and James C. Phillips. Proceedings of the IEEE, 96:879-899, 2008.
- Anderson, J.A., Lorenz, C.D., and Travesset, A. General-purpose molecular dynamics simulations fully implemented on graphics processing units. Journal of Chemical Physics 227, 10 (2008), 5342–5359.
- Elsen, E., Vishal, V., Houston, M., Pande, V., Hanrahan, P., and Darve, E. N-body simulations on GPUs. Technical Report, Stanford University (June 2007); http://arxiv.org/abs/0706.3060.
- Continuous fluorescence microphotolysis and correlation spectroscopy using 4Pi microscopy. Anton Arkhipov, Jana Hüve, Martin Kahms, Reiner Peters, and Klaus Schulten. Biophysical Journal, 93:4006-4017, 2007.
- Accelerating molecular modeling applications with graphics processors. John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, and Klaus Schulten. Journal of Computational Chemistry, 28:2618-2640, 2007.
Read More
The GPU Test Drive: Run Molecular Dynamics Faster
Attention AMBER, GROMACS, and NAMD users: NVIDIA is running a program for you to simulate your molecule on a workstation accelerated using Tesla GPUs. This free, limited-time offer allows you to see how much faster your model will run on GPUs.
Find out full details at:www.nvidia.com/MD_Test_Drive
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Get CUDA Certified
NVIDIA has launched its first CUDA Certification program.
Be one of the first Certified CUDA Programmers - find out the full details at www.nvidia.com/certification
This exam tests candidates CUDA C programming and optimization skills. This 3 hour test can be taken at over 6500 test centers in over 165 countries.
Discounts are available for companies planning to certify 6 engineers or more. General questions or applications for bulk discounts can be addressed to certification@nvidia.com
Read More
Latest Stories and Papers
Latest Blog Posts
Latest Forum Posts
| Title | New | Replies |
Last post |
|---|---|---|---|
| NAMD and VMD | New | 3 | 06-30-2010 |
| ACEMD | New | 0 | 02-09-2010 |
| LAMMPS | New | 0 | 02-08-2010 |
| Hex Protein Docking | New | 0 | 02-05-2010 |
| AMBER | New | 0 | 01-11-2010 |
| HOOMD / HOOMD-Blue | New | 0 | 01-11-2010 |


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