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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 (DFT) 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 (2010s) computer hardware. Press coverage * Chemical and Engineering News (C&EN) 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 bee ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry Computer Programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both Open-source software, open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics See also Footnotes † "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed. ‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Modeling On GPU
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. In 2007, Nvidia introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards include many arithmetic units (, up to 3,584 in Tesla P100) working in parallel. Long before this event, the computational power of video cards was purely used to accelerate graphics calculations. The new features of these cards made it possible to develop parallel programs in a high-level application programming interface (API) named CUDA. This technology substantially simplified programming by enabling programs to be written in C/ C++. More recently, OpenCL allows cross-platform GPU acceleration. Quantum chemistry calculations and molecular mechanics simulations (molecular modeling in terms of classical mechanics) are among beneficial applications of this technology. The video cards can accelerate the calculations tens of times, so a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Biomolecular
A biomolecule or biological molecule is loosely defined as a molecule produced by a living organism and essential to one or more typically biological processes. Biomolecules include large macromolecules such as proteins, carbohydrates, lipids, and nucleic acids, as well as small molecules such as vitamins and hormones. A general name for this class of material is ''biological materials''. Biomolecules are an important element of living organisms. They are often endogenous, i.e. produced within the organism, but organisms usually also need exogenous biomolecules, for example certain nutrients, to survive. Biomolecules and their reactions are studied in biology and its subfields of biochemistry and molecular biology. Most biomolecules are organic compounds, and just four elements—oxygen, carbon, hydrogen, and nitrogen—make up 96% of the human body's mass. But many other elements, such as the various biometals, are also present in small amounts. The uniformity of bot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Beta Release
The software release life cycle is the process of developing, testing, and distributing a software product (e.g., an operating system). It typically consists of several stages, such as pre-alpha, alpha, beta, and release candidate, before the final version, or "gold", is released to the public. Pre-alpha refers to the early stages of development, when the software is still being designed and built. Alpha testing is the first phase of formal testing, during which the software is tested internally using White-box testing, white-box techniques. Beta testing is the next phase, in which the software is tested by a larger group of users, typically outside of the organization that developed it. The beta phase is focused on reducing impacts on users and may include usability testing. After beta testing, the software may go through one or more release candidate phases, in which it is refined and tested further, before the final version is released. Some software, particularly in the int ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
TeraGrid
TeraGrid was an e-Science grid computing infrastructure combining resources at eleven partner sites. The project started in 2001 and operated from 2004 through 2011. The TeraGrid integrated high-performance computers, data resources and tools, and experimental facilities. Resources included more than a petaflops of computing capability and more than 30 petabytes of online and archival data storage, with rapid access and retrieval over high-performance computer network connections. Researchers could also access more than 100 discipline-specific databases. TeraGrid was coordinated through the Grid Infrastructure Group (GIG) at the University of Chicago, working in partnership with the resource provider sites in the United States. History The US National Science Foundation (NSF) issued a solicitation asking for a "distributed terascale facility" from program director Richard L. Hilderbrandt. The TeraGrid project was launched in August 2001 with $53 million in funding to four sites: ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
National Science Foundation
The U.S. National Science Foundation (NSF) is an Independent agencies of the United States government#Examples of independent agencies, independent agency of the Federal government of the United States, United States federal government that supports fundamental research and education in all the non-medical fields of science and engineering. Its medical counterpart is the National Institutes of Health. With an annual budget of about $9.9 billion (fiscal year 2023), the NSF funds approximately 25% of all federally supported basic research conducted by the List of American institutions of higher education, United States' colleges and universities. In some fields, such as mathematics, computer science, economics, and the social sciences, the NSF is the major source of federal backing. NSF's director and deputy director are appointed by the president of the United States and Advice and consent, confirmed by the United States Senate, whereas the 24 president-appointed members of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
National Center For Supercomputing Applications
The National Center for Supercomputing Applications (NCSA) is a unit of the University of Illinois Urbana-Champaign, and provides high-performance computing resources to researchers in the United States. NCSA is currently led by Professor Bill Gropp. History NCSA is one of the five original centers in the National Science Foundation's Supercomputer Centers Program. The idea for NCSA and the four other supercomputer centers arose from the frustration of its founder, Larry Smarr, who wrote an influential paper, "The Supercomputer Famine in American Universities", in 1982, after having to travel to Europe in summertime to access supercomputers and conduct his research. Smarr wrote a proposal to address the future needs of scientific research. Seven other University of Illinois professors joined as co-principal investigators, and many others provided descriptions of what could be accomplished if the proposal were accepted. Known as the Black Proposal (after the color of its co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Beta Release
The software release life cycle is the process of developing, testing, and distributing a software product (e.g., an operating system). It typically consists of several stages, such as pre-alpha, alpha, beta, and release candidate, before the final version, or "gold", is released to the public. Pre-alpha refers to the early stages of development, when the software is still being designed and built. Alpha testing is the first phase of formal testing, during which the software is tested internally using White-box testing, white-box techniques. Beta testing is the next phase, in which the software is tested by a larger group of users, typically outside of the organization that developed it. The beta phase is focused on reducing impacts on users and may include usability testing. After beta testing, the software may go through one or more release candidate phases, in which it is refined and tested further, before the final version is released. Some software, particularly in the int ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polarization Function
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the quantum chemistry community; plane waves which are typically used within the solid state community, or re ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably: * GAMESS (UK), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * GAMESS (US), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * Firefly (computer program) Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-spe ... or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources {{SIA Computational chemistry software ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
American Chemical Society
The American Chemical Society (ACS) is a scientific society based in the United States that supports scientific inquiry in the field of chemistry. Founded in 1876 at New York University, the ACS currently has more than 155,000 members at all degree levels and in all fields of chemistry, chemical engineering, and related fields. It is one of the world's largest scientific societies by membership. The ACS is a 501(c) organization, 501(c)(3) non-profit organization and holds a congressional charter under Title 36 of the United States Code. Its headquarters are located in Washington, D.C., and it has a large concentration of staff in Columbus, Ohio. The ACS is a leading source of scientific information through its peer-reviewed scientific journals, national conferences, and the Chemical Abstracts Service. Its publications division produces over 80 Scientific journal, scholarly journals including the prestigious ''Journal of the American Chemical Society'', as well as the weekly tr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical And Engineering News
''Chemical & Engineering News'' (''C&EN'') is a weekly news magazine published by the American Chemical Society (ACS), providing professional and technical news and analysis in the fields of chemistry and chemical engineering.C&EN Magazine Website Chemical and Engineering News, October 12, 2009, accessed October 12, 2009 It includes information on recent news and research in these fields, career and employment information, business and industry news, government and policy news, funding in these fields, and special reports. The magazine is available to all members of the American Chemical Society. The ACS also publishes ''C&EN Global Enterprise'' (), an online resource that republishes articles from ''C&EN'' for easier online access to content. History The magazine was established in 1923,[...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
