|
LAMMPS
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular dynamics program developed by Sandia National Laboratories. It utilizes the Message Passing Interface (MPI) for parallel communication, enabling high-performance simulations. LAMMPS is a free and open-source software, distributed under the terms of the GNU General Public License. It is available on Linux, Windows, and macOS platforms. History LAMMPS was developed in the mid-1990s under a Cooperative Research and Development Agreement between two laboratories from the United States Department of Energy (Sandia National Laboratories and Lawrence Livermore National Laboratory) and three companies (Cray, DuPont, and Bristol-Myers Squibb). The goal was to create a parallel molecular dynamics code capable of running on large supercomputers for materials and biomolecular modeling. Initially written in Fortran, LAMMPS has since been rewritten in C++ to provide more flexibility and ease in adding new f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Sandia National Laboratories
Sandia National Laboratories (SNL), also known as Sandia, is one of three research and development laboratories of the United States Department of Energy's National Nuclear Security Administration (NNSA). Headquartered in Kirtland Air Force Base in Albuquerque, New Mexico, it has a second principal facility next to Lawrence Livermore National Laboratory in Livermore, California, and a test facility in Waimea, Kauai, Hawaii. Sandia is owned by the U.S. federal government but privately managed and operated by National Technology and Engineering Solutions of Sandia, a wholly owned subsidiary of Honeywell International. Established in 1949, SNL is a "multimission laboratory" with the primary goal of advancing U.S. national security by developing various science-based technologies. Its work spans roughly 70 areas of activity, including nuclear deterrence, arms control, nonproliferation, hazardous waste disposal, and climate change. Sandia hosts a wide variety of research i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Comparison Of Software For Molecular Mechanics Modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations. See also *Car–Parrinello molecular dynamics *Comparison of force-field implementations *Comparison of nucleic acid simulation software *List of molecular graphics systems *List of protein structure prediction software *List of quantum chemistry and solid-state physics software *List of software for Monte Carlo molecular modeling *List of software for nanostructures modeling *Molecular design software *Molecular dynamics *Molecular modeling on GPUs *Molecule editor *PyMOL Notes and references External linksSINCRIS [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
ReaxFF
ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions because of the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds defined explicitly), ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. ReaxFF aims to be as general as possible and has been parameterized and tested for hydrocarbon reactions, alkoxysilane gelation, transition-metal-catalyzed nanotube formation, and many advanced material applications such as Li ion batteries, TiO2, polymers, and high-energy materials. To be able to deal with bond breaking and formation whilst having only 1 single atom type for each element, ReaxFF is a fairly complex force field ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cooperative Research And Development Agreement
In the United States, a cooperative research and development agreement (CRADA or CRDA) is an agreement between a government agency and another government agency, a private company, non-profit, or university to work together on research and development. Description Designated under the Federal Technology Transfer Act of 1986 (P.L. 99-502) (which amended the Stevenson-Wydler Technology Innovation Act of 1980 (P.L. 96-480)), a CRADA is intended to speed the commercialization of technology, optimize resources, and protect the private company involved. A CRADA allows both parties to keep research results confidential for up to five years under the Freedom of Information Act. The Office of Scientific and Technical Information (OSTI) is responsible for preserving the scientific and technical information generated through a CRADA and making this information readily available to the scientific community as well as the public. Private corporations participating in a CRADA are allowed to ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Parallel Computing
Parallel computing is a type of computing, computation in which many calculations or Process (computing), processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved at the same time. There are several different forms of parallel computing: Bit-level parallelism, bit-level, Instruction-level parallelism, instruction-level, Data parallelism, data, and task parallelism. Parallelism has long been employed in high-performance computing, but has gained broader interest due to the physical constraints preventing frequency scaling.S.V. Adve ''et al.'' (November 2008)"Parallel Computing Research at Illinois: The UPCRC Agenda" (PDF). Parallel@Illinois, University of Illinois at Urbana-Champaign. "The main techniques for these performance benefits—increased clock frequency and smarter but increasingly complex architectures—are now hitting the so-called power wall. The computer industry has accepted that future performance inc ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Trilinos
Trilinos is a collection of open-source software libraries, called ''packages'', intended to be used as building blocks for the development of scientific applications. The word "Trilinos" is Greek and conveys the idea of "a string of pearls", suggesting a number of software packages linked together by a common infrastructure. Trilinos was developed at Sandia National Laboratories from a core group of existing algorithms and utilizes the functionality of software interfaces such as BLAS, LAPACK, and MPI. In 2004, Trilinos received an R&D100 Award. Several supercomputing facilities provide an installed version of Trilinos for their users. These include the National Energy Research Scientific Computing Center (NERSC), Blue Waters at the National Center for Supercomputing Applications, and the Titan supercomputer at Oak Ridge National Laboratory. Features Trilinos contains packages for: * Constructing and using sparse graphs and matrices, and dense matrices and vectors. * Iterat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CUDA
In computing, CUDA (Compute Unified Device Architecture) is a proprietary parallel computing platform and application programming interface (API) that allows software to use certain types of graphics processing units (GPUs) for accelerated general-purpose processing, an approach called general-purpose computing on GPUs. CUDA was created by Nvidia in 2006. When it was first introduced, the name was an acronym for ''Compute Unified Device Architecture'', but Nvidia later dropped the common use of the acronym and now rarely expands it. CUDA is a software layer that gives direct access to the GPU's virtual instruction set and parallel computational elements for the execution of compute kernels. In addition to drivers and runtime kernels, the CUDA platform includes compilers, libraries and developer tools to help programmers accelerate their applications. CUDA is designed to work with programming languages such as C, C++, Fortran, Python and Julia. This accessibility makes ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Verlet List
A Verlet list (named after Loup Verlet) is a data structure in molecular dynamics simulations to efficiently maintain a list of all particles within a given cut-off distance of each other. This method may easily be applied to Monte Carlo simulations. For short-range interactions, a cut-off radius is typically used, beyond which particle interactions are considered "close enough" to zero to be safely ignored. For each particle, a Verlet list is constructed that lists all other particles within the potential cut-off distance, plus some extra distance so that the list may be used for several consecutive Monte Carlo "sweeps" (set of Monte Carlo steps or moves) before being updated. If we wish to use the same Verlet list n times before updating, then the cut-off distance for inclusion in the Verlet list should be R_c + 2nd, where R_c is the cut-off distance of the potential, and d is the maximum Monte Carlo step (move) of a single particle. Thus, we will spend of order N^2 time to compu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
REBO
Rebo may refer to: People * Eero Rebo (born 1974), Estonian colonel * Rebo Tchulo (born 1997), Congolese singer Fictional characters * Rebo, from Babylon 5 * Max Rebo, from Star Wars * Rebo (comics) Rebo is an Italian comics character, created for the story ''Saturno contro la Terra'' (''Saturn against the Earth'') by Cesare Zavattini (plot), Federico Pedrocchi (script) and Giovanni Scolari (art) in 1936. He is the dictator of Saturn and wa ... Other * * Reactive empirical bond order {{dab ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bristol-Myers Squibb
The Bristol-Myers Squibb Company, doing business as Bristol Myers Squibb (BMS), is an American multinational pharmaceutical company. Headquartered in Princeton, New Jersey, BMS is one of the world's largest pharmaceutical companies and consistently ranks on the ''Fortune'' 500 list of the largest U.S. corporations. For fiscal 2022, it had a total revenue of $46.2 billion. Bristol Myers Squibb manufactures prescription pharmaceuticals and biologics in several therapeutic areas, including cancer, HIV/AIDS, cardiovascular disease, diabetes, hepatitis, rheumatoid arthritis, and psychiatric disorders. BMS's primary research and development (R&D) sites are located in Lawrence, New Jersey (formerly Squibb, near Princeton), Summit, New Jersey, formerly HQ of Celgene, New Brunswick, New Jersey; Redwood City, California; and Seville in Spain, with other sites in Devens and Cambridge, Massachusetts; Braine-l'Alleud, Belgium; Tokyo, Japan; Hyderabad; Bangalore, India and Wirr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
DuPont
Dupont, DuPont, Du Pont, duPont, or du Pont may refer to: People * Dupont (surname) Dupont, also spelled as DuPont, duPont, Du Pont, or du Pont is a French surname meaning "of the bridge", historically indicating that the holder of the surname resided near a bridge. , the name was the fourth most popular surname in Belgium, and , i ..., a surname of French origin * Du Pont family, one of the wealthiest families in the United States Companies * DuPont, one of the world's largest chemical companies * Du Pont Motors, a marine engine and automobile manufacturer from 1919 to 1931 * Dupont Brewery, a brewery in Belgium Places in the United States * Dupont, Colorado, an unincorporated community * Du Pont, Georgia, a town * Dupont, Indiana, a town * Dupont, Pointe Coupee Parish, Louisiana, an unincorporated community * Dupont, Ohio, a village * Dupont, Pennsylvania, a borough * Dupont, Tennessee, a community * DuPont, Washington, a city * Dupont, Wisconsin, a town * DuPont ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
