
There are several ongoing projects on accelerating quantum chemistry codes using CUDA-enabled GPUs, including work on Gaussian and GAMESS. The charts below are representative results, followed by links to software and technical reports on CUDA acceleration of computational chemistry.
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Direct self-consistent field (SCF) calculations Ufimtsev and Martinez |
Two-Electron integral evaluation Koji Yasuda |
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Download Molecular Dynamics Software for CUDA
- Learn about GPU acceleration in VMD
- NAMD CUDA nightly builds available now
- HOOMD: Highly Optimized Object Oriented Molecular Dynamics
- OpenMM library for accelerating molecular dynamics on GPUs
- GROMACS using OpenMM
- AMBER CUDA Port
- ACE-MD
- MDGPU
- GPUGrid.net
- BigDFT : DFT (Density functional theory) electronic structure code -- Paper PDF
- LAMMPS GPU Port
- PC GAMESS 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
- Tesla/CUDA Success stories
- Other Tesla Vertical Solutions
- CUDA Software development tools & libraries


