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TeraChem
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia Graphics processing unit, 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 quantum chemistry methods, ab initio'' molecular dynamics and can utilize density functional theory (DFT) methods for ''Nanoscopic scale, 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 a ... [...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 dynamics, 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. What was new is that NVIDIA 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 (programming language), 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 accelerat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C (programming Language)
C (''pronounced like the letter c'') is a General-purpose language, general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B (programming language), B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the measuring programming language popularity, most widely used programming languages, with C compilers avail ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Biomolecular
A biomolecule or biological molecule is a loosely used term for molecules present in organisms that are essential to one or more typically biological processes, such as cell division, morphogenesis, or development. Biomolecules include large macromolecules (or polyelectrolytes) such as proteins, carbohydrates, lipids, and nucleic acids, as well as small molecules such as primary metabolites, secondary metabolites and natural products. A more general name for this class of material is biological materials. Biomolecules are an important element of living organisms, those biomolecules are often endogenous, produced within the organism but organisms usually need exogenous biomolecules, for example certain nutrients, to survive. Biology and its subfields of biochemistry and molecular biology study biomolecules and their reactions. Most biomolecules are organic compounds, and just four elements—oxygen, carbon, hydrogen, and nitrogen—make up 96% of the human body's mass. But m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Beta Release
A software release life cycle is the sum of the stages of development and maturity for a piece of computer software ranging from its initial development to its eventual release, and including updated versions of the released version to help improve the software or fix software bugs still present in the software. There are several models for such a life cycle. A common method is that suggested by Microsoft, which divides software development into five phases: Pre-alpha, Alpha, Beta, Release candidate, and Stable. Pre-alpha refers to all activities performed during the software project before formal testing. The alpha phase generally begins when the software is feature complete but likely to contain several known or unknown bugs. The beta phase generally begins when the software is deemed feature complete, yet likely to contain several known or unknown bugs. Software in the production phase will generally have many more bugs in it than completed software, as well as speed/performan ... [...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 National Science Foundation (NSF) is an independent agency of the United States 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 $8.3 billion (fiscal year 2020), the NSF funds approximately 25% of all federally supported basic research conducted by the 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. The NSF's director and deputy director are appointed by the President of the United States and confirmed by the United States Senate, whereas the 24 president-appointed members of the National Science Board (NSB) do not require Senate confirmation. The director and deputy director are responsible for administration, planning, budgeting and day-to-day operations of the foundation, while t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
National Center For Supercomputing Applications
The National Center for Supercomputing Applications (NCSA) is a state-federal partnership to develop and deploy national-scale computer infrastructure that advances research, science and engineering based in the United States. NCSA operates as a unit of the University of Illinois Urbana-Champaign, and provides high-performance computing resources to researchers across the country. Support for NCSA comes from the National Science Foundation, the state of Illinois, the University of Illinois, business and industry partners, and other federal agencies. NCSA provides leading-edge computing, data storage, and visualization resources. NCSA computational and data environment implements a multi-architecture hardware strategy, deploying both clusters and shared memory systems to support high-end users and communities on the architectures best-suited to their requirements. Nearly 1,360 scientists, engineers and students used the computing and data systems at NCSA to support research in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Beta Release
A software release life cycle is the sum of the stages of development and maturity for a piece of computer software ranging from its initial development to its eventual release, and including updated versions of the released version to help improve the software or fix software bugs still present in the software. There are several models for such a life cycle. A common method is that suggested by Microsoft, which divides software development into five phases: Pre-alpha, Alpha, Beta, Release candidate, and Stable. Pre-alpha refers to all activities performed during the software project before formal testing. The alpha phase generally begins when the software is feature complete but likely to contain several known or unknown bugs. The beta phase generally begins when the software is deemed feature complete, yet likely to contain several known or unknown bugs. Software in the production phase will generally have many more bugs in it than completed software, as well as speed/performan ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polarization Function
In theoretical chemistry, theoretical and computational chemistry, a basis set is a set of Function (mathematics), functions (called basis functions) that is used to represent the Wave function, electronic wave function in the Hartree–Fock method or Density functional theory, 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 Atomic orbital, 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 qua ... [...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 Computational chemistry software {{chem-software-stub ... [...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 60 Scientific journal, scholarly journals including the prestigious ''Journal of the American Chemical Society'', as well as the weekly tra ... [...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, 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. History The magazine was established in 1923,C&EN- Happy Birthday to Us, accessed O ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
