NVIDIA > Productos > Computación de Alto Rendimiento > Química Computacional

Existen varios proyectos en curso sobre aceleración de códigos de química cuántica utilizando las GPU compatibles con CUDA, entre ellos, los trabajos en Gaussian y GAMESS. Los gráficos que aparecen a continuación presentan resultados representativos, seguidos de enlaces a informes técnicos y software sobre la aceleración de la química computacional usando CUDA.

Cálculos SCF (Self-Consistent Field) directos Ufimtsev y Martinez	Two-Electron integral evaluation Koji Yasuda

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Download Molecular Dynamics Software for CUDA

• Learn about GPU acceleration in VMD
• NAMD 2.7 Beta 2 including CUDA Acceleration
• HOOMD: Highly Optimized Object Oriented Molecular Dynamics
• OpenMM library for Accelerating Molecular Dynamics on GPUs
• GROMACS using OpenMM
• AMBER CUDA Port
• LAMMPS GPU Port
• TeraChem: First Quantum Chemistry Code Written Ground-up for CUDA GPUs
• ACE-MD
• MDGPU
• GPUGrid.net
• BigDFT : DFT (Density Functional Theory) Electronic Structure Code -- Paper PDF
• PC GAMESS on CUDA

Technical Reports on Computational Chemistry on CUDA

• Todd Martinez work on Quantum Chemistry on GPUs
• Q-Chem on CUDA
• An implementation of the Smooth Particle-Mesh Ewald (PME) Method on GPU Hardware
• Two-Electron Integral Evaluation on the GPU
• Acceleration of Fragment MO (FMO) Method using CUDA
• NAMD and VMD Publications
• Molecular Dynamics on a GPU Grid

Presentations

GPU Technology Conference 2012

• Enabling Faster Material Science Modeling Using the Accelerated Quantum Espresso – Irish Centre for High-End Computing
• A Quantum Chemistry Domain-Specific Language for Heterogeneous Clusters– Pacific Northwest National Labs
• VASP Accelerated with GPUs– University of Chicago
• Large-Scale First Principle Pseudopotential DFT Calculations on GPU Cluster– Chinese Academy of Sciences
• Quantum Chemistry: Automated Code Generation and Optimization for GPU Kernels – Stanford

More presentations are available on GTC On-Demand.

See Also

• Tesla/CUDA Success stories
• Other Tesla Vertical Solutions
• CUDA Software Development Tools & Libraries