TeraChem
 |
| Developer(s) | PetaChem |
|---|---|
| Initial release | May 2010 |
| Stable release | 1.93P
/ August 16, 2017 |
| Written in | C,CUDA |
| Operating system | Linux |
| Platform | x86-64,NvidiaGPUs |
| Type | Molecular modelling |
| License | Proprietarycommercial software |
| Website | petachem |
TeraChemis acomputational chemistrysoftwareprogram designed forCUDA-enabledNvidiaGPUs.The initial development started at theUniversity of Illinois at Urbana-Champaignand was subsequently commercialized. It is currently distributed by PetaChem, LLC, located inSilicon Valley.[1]As of 2020, the software package is still under active development.
Core features
[edit]TeraChem is capable of fastab initiomolecular dynamicsand can utilizedensity functional theory(DFT) methods fornanoscalebiomolecularsystems with hundreds ofatoms.[2]All the methods used are based onGaussian orbitals,in order to improve performance on contemporary (2010s)computer hardware.[3]
Press coverage
[edit]- Chemical and Engineering News(C&EN) magazine of theAmerican Chemical Societyfirst mentioned the development of TeraChem in Fall 2008.[4]
- Recently[ambiguous],C&EN magazine has a feature article coveringmolecular modeling on GPUand TeraChem.[5]
- According to the 2010 post at theNvidiablog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System (GAMESS). In that benchmark, TeraChem was executed on adesktopmachine with four (4) Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs.[6]
- TeraChem is available for free via GPU Test Drive.
Major release history
[edit]2017
- TeraChem version 1.93P
- Support for Maxwell and Pascal GPUs (e.g. Titan X-Pascal, P100)
- Use of multiple basis sets for different elements $multibasis
- Use of polarizable continuum methods for ground and excited states
2016
- TeraChem version 1.9
- Support for Maxwell cards (e.g., GTX 980, Titan X)
- Effective core potentials (and gradients)
- Time-dependent density functional theory
- Continuum solvation models (COSMO)
2012
- TeraChem version 1.5
- Full support ofpolarization functions:energy, gradients, ab initio dynamics and range-corrected DFT functionals (CAMB3LYP, wPBE, wB97x)
2011
- TeraChem version 1.5a (pre-release)
- Alpha version with the full support of d-functions: energy, gradients, ab initio dynamics
- TeraChem version 1.43b-1.45b
- Betaversion withpolarization functionsfor energy calculation (HF/DFT levels) as well as other improvements.
- TeraChem version 1.42
- This version was first deployed atNational Center for Supercomputing Applications' (NCSA)Lincolnsupercomputer forNational Science Foundation(NSF)TeraGridusers as announced inNCSA press release.
2010
- TeraChem version 1.0
- TeraChem version 1.0b
- The very first initialbeta releasewas reportedly downloaded more than 4,000 times.
Publication list
[edit]- Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular DynamicsI. S. Ufimtsev, N. Luehr and T. J. Martinez Journal of Physical Chemistry Letters, Vol. 2, 1789-1793 (2011)
- Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing UnitsC. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 1814-1823 (2011)
- Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)N. Luehr, I. S. Ufimtsev, and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 949-954 (2011)
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients and First Principles Molecular DynamicsI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 2619-2628 (2009)
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent Field ImplementationI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 1004-1015 (2009)
- Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral EvaluationI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231 (2008)
- Graphical Processing Units for Quantum ChemistryI. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34 (2008)
- Preparation and characterization of stable aqueous higher-order fullerenesNirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705 (2012)
- Filled Pentagons and Electron Counting Rule for Boron FullerenesKregg D. Quarles, Cherno B. Kah, Rosi N. Gunasinghe, Ryza N. Musin, and Xiao-Qian Wang Journal of Chemical Theory Computation, Vol. 7, 2017–2020 (2011)
- Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral SurfacesM. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055 (2011)
- Dispersion corrections in the boron buckyball and nanotubesRosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang Applied Physics Letters 98, 261906 (2011) *Structural and electronic stability of a volleyball-shaped B80 fullereneXiao-Qian Wang Physical Review B 82, 153409 (2010)
- Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic SolventsAndrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284 (2012)
- State Equation of a Model Methane Clathrate CageRuben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP (2012)
See also
[edit]- Quantum chemistry computer programs
- Molecular design software
- Molecule editor
- Comparison of software for molecular mechanics modeling
- List of software for Monte Carlo molecular modeling