TeraChem
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
Core features
TeraChem is capable of fast ab initio molecular dynamics and can utilize density functional theory methods for nanoscale biomolecular systems with hundreds of atoms. All the methods used are based on Gaussian orbitals, in order to improve performance on contemporary computer hardware.Press coverage
- Chemical and Engineering News magazine of the American Chemical Society first mentioned the development of TeraChem in Fall 2008.
- Recently, C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem.
- According to the 2010 post at the Nvidia blog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System. In that benchmark, TeraChem was executed on a desktop machine with four Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs.
- TeraChem is available for free via GPU Test Drive.
Major release history
- TeraChem version 1.93P
- TeraChem version 1.9
- TeraChem version 1.5
- TeraChem version 1.5a
- TeraChem version 1.43b-1.45b
- TeraChem version 1.42
- TeraChem version 1.0
- TeraChem version 1.0b
Publication list
- I. S. Ufimtsev, N. Luehr and T. J. Martinez Journal of Physical Chemistry Letters, Vol. 2, 1789-1793
- C. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 1814-1823
- N. Luehr, I. S. Ufimtsev, and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 949-954
- I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 2619-2628
- I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 1004-1015
- I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231
- I. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34
- Nirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705
- Kregg D. Quarles, Cherno B. Kah, Rosi N. Gunasinghe, Ryza N. Musin, and Xiao-Qian Wang Journal of Chemical Theory Computation, Vol. 7, 2017–2020
- M. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055
- Rosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang Applied Physics Letters 98, 261906 * Xiao-Qian Wang Physical Review B 82, 153409
- Andrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284
- Ruben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP