Las aplicaciones de dinámica molecular se ejecutan a la perfección en la arquitectura masiva paralela de las GPU de NVIDIA. En los gráficos que aparecen más adelante, destacamos el trabajo realizado en VMD así como los paquetes de software de dinámica molecular tales como NAMD y HOOMD.

Colocación de iones en VMD Stone, Phillips, Hardy, Schulten	HOOMD en 1 GPU NVIDIA supera el rendimiento de 16 núcleos de CPU ejecutando LAMMP Anderson, Lorenz, Travesset

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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
• MDGPU
• LAMMPS GPU Port
• GPUGrid.net
• OpenMM Library for Accelerating Molecular Dynamics on GPUs
• GROMACS using OpenMM
• ACEMD Bio-molecular Dynamics Package
• AMBER CUDA Port
• BigDFT : DFT (Density functional theory) electronic structure code -- Paper PDF
• TeraChem: First Quantum Chemistry Code Written Ground-up for CUDA GPUs

Technical Reports on Molecular Dynamics on CUDA

• Accelerating VASP: Speeding up plane-wave electronic-structure calculations using graphics-processing units
• CUDA Tutorial at Supercomputing '08 for NAMD and VMD
• NAMD and VMD Publications
• An Implementation of the Smooth Particle-Mesh Ewald (PME) Method on GPU Hardware
• Accelerating AMBER Molecular Dynamic Simulation on GPUs
• HOOMD Publications
• Flourescence Microscopy
• Harvesting Graphics Power for MD Simulations
• Folding @ home (Running GROMACS)
• Ascalaph Liquid MD

Presentations

GPU Technology Conference Sessions

• Keynote: High-Throughput Science , Hanspeter Pfister, Harvard University
• GPU Accelerated Molecular Dynamics with AMBER, The Scripps Research Institute and San Diego Supercomputer Center
• GPU Accelerated Visualization and Analysis in VMD, University of Illinois at Champaign-Urbana
• Computational Biophysics and Long Range Electrostatics on GPUs, NVIDIA
• Volunteer Computing for GPUs: Petaflops for Free, UC Berkeley
• Harnessing the GPU for Surgical Training and Preoperative Planning, CSIRO
• GPU Accelerated Solvers for ODEs Describing Cardiac Membrane Equations, UC San Diego
• Reconstructing the Brain: Extracting Neural Circuitry with CUDA and MPI, Harvard University
• Unlocking Biologically-Inspired Computer Vision: a High-Throughput Approach, MIT
• A Large Scale Simulation of Lattice QCD with a GPU Cluster, National Taiwan University

SC09 Presentations

• Overview of NVIDIA CUDA Support in AMBER - Lessons Learned, Capabilities Gained, Ross Walker, University of California San Diego, San Diego Supercomputing Center
• Harnessing GPU Speed to Accelerate LAMMPS Particle Simulation, Paul Crozier, Sandia National Laboratory
• Accelerating Molecular Modeling Applications with GPU Computing, John Stone, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana Champaign

CUDA-Acceleration in Related Verticals

• Computational Chemistry
• Medical Imaging
• Bio-informatics and Life Sciences
• MATLAB acceleration

See Also

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