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GROMACS
GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU Lesser General Public License (LGPL) ( GPL prior to Version 4.6). History The GROMACS project originally began in 1991 at Department of Biophysical Chemistry, University of Groningen, Netherlands (1991–2000). Its name originally derived from this time (GROningen MAchine for Chemical Simulations) although currently GROMACS is not an abbreviation for anything, as little active development has taken place in Groningen in recent decades. The original goal was to construct a dedica ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
SYCL
SYCL (pronounced "sickle") is a higher-level programming model to improve programming productivity on various hardware accelerators. It is a single-source embedded domain-specific language ( eDSL) based on pure C++17. It is a standard developed by Khronos Group, announced in March 2014. Origin of the name SYCL (pronounced ‘sickle’) originally stood for SYstem-wide Compute Language, but since 2020 SYCL developers have stated that SYCL is a name and have made clear that it is no longer an acronym and contains no reference to OpenCL. Purpose SYCL is a royalty-free, cross-platform abstraction layer that builds on the underlying concepts, portability and efficiency inspired by OpenCL that enables code for heterogeneous processors to be written in a “single-source” style using completely standard C++. SYCL enables single-source development where C++ template functions can contain both host and device code to construct complex algorithms that use hardware accelerators, and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Force Field (chemistry)
In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals. Force fields are a variety of interatomic potentials. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system on the atomistic level. Force fields are usually used in molecular dynamics or Monte Carlo simulations. The parameters for a chosen energy function may be derived from classical laboratory experiment data, calculations in quantum mechanics, or both. Force fields utilize the same concept as force fields in classical physics, with the main difference being that the force field parameters in chemistry describe the energy landscape on the atomistic level. From a force field, the acting forces on every particle are derived as a g ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gmx Logo Blue
GMX Mail is a free, advertising-supported email service provided by Global Mail eXchange or Global Message eXchange in Germany. Users may access received GMX mail via webmail, or using POP3 or IMAP4 protocols. Mail is sent using SMTP. Founded in 1997, GMX is a subsidiary of Ionos SE, a stock-listed company in Germany,GMX: ''About'' retrieved 12 May 2011 and a sister company to Ionos and Internet. In addition to an email address, each GMX account includes a Mail Collector, Address Book, Organizer, and File Storage. Every user can register up to 10 individual GMX email addresses. Popup ads are displayed to all users, includin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lipid
Lipids are a broad group of organic compounds which include fats, waxes, sterols, fat-soluble vitamins (such as vitamins A, D, E and K), monoglycerides, diglycerides, phospholipids, and others. The functions of lipids include storing energy, signaling, and acting as structural components of cell membranes. Lipids have applications in the cosmetic and food industries, and in nanotechnology. Lipids are broadly defined as hydrophobic or amphiphilic small molecules; the amphiphilic nature of some lipids allows them to form structures such as vesicles, multilamellar/ unilamellar liposomes, or membranes in an aqueous environment. Biological lipids originate entirely or in part from two distinct types of biochemical subunits or "building-blocks": ketoacyl and isoprene groups. Using this approach, lipids may be divided into eight categories: fatty acyls, glycerolipids, glycerophospholipids, sphingolipids, saccharolipids, and polyketides (derived from condensatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Thread (computer Science)
In computer science, a thread of execution is the smallest sequence of programmed instructions that can be managed independently by a scheduler, which is typically a part of the operating system. In many cases, a thread is a component of a process. The multiple threads of a given process may be executed concurrently (via multithreading capabilities), sharing resources such as memory, while different processes do not share these resources. In particular, the threads of a process share its executable code and the values of its dynamically allocated variables and non- thread-local global variables at any given time. The implementation of threads and processes differs between operating systems. History Threads made an early appearance under the name of "tasks" in IBM's batch processing operating system, OS/360, in 1967. It provided users with three available configurations of the OS/360 control system, of which Multiprogramming with a Variable Number of Tasks (MVT) ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Message Passing Interface
The Message Passing Interface (MPI) is a portable message-passing standard designed to function on parallel computing architectures. The MPI standard defines the syntax and semantics of library routines that are useful to a wide range of users writing portable message-passing programs in C, C++, and Fortran. There are several open-source MPI implementations, which fostered the development of a parallel software industry, and encouraged development of portable and scalable large-scale parallel applications. History The message passing interface effort began in the summer of 1991 when a small group of researchers started discussions at a mountain retreat in Austria. Out of that discussion came a Workshop on Standards for Message Passing in a Distributed Memory Environment, held on April 29–30, 1992 in Williamsburg, Virginia. Attendees at Williamsburg discussed the basic features essential to a standard message-passing interface and established a working group to continu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Estimated Time Of Arrival
The estimated time of arrival (ETA) is the time when a ship, vehicle, aircraft, cargo, person, or emergency service is expected to arrive at a certain place. Overview One of the more common uses of the phrase is in public transportation where the movements of trains, buses, airplanes and the like can be used to generate estimated times of arrival depending on either a static timetable or through measurements on traffic intensity. In this respect, the phrase or its abbreviation is often paired with its complement, estimated time of departure (ETD), to indicate the expected start time of a particular journey. This information is often conveyed to a passenger information system as part of the core functionality of intelligent transportation systems. For example, a certain flight may have a calculated ETA based on the speed by which it has covered the distance traveled so far. The remaining distance is divided by the speed previously measured to roughly estimate the arrival time. This ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Command-line Interface
A command-line interface (CLI) is a means of interacting with software via command (computing), commands each formatted as a line of text. Command-line interfaces emerged in the mid-1960s, on computer terminals, as an interactive and more user-friendly alternative to the non-interactive mode available with punched cards. For a long time, a CLI was the most common interface for software, but today a graphical user interface (GUI) is more common. Nonetheless, many programs such as operating system and software development utility software, utilities still provide CLI. A CLI enables automation, automating computer program, programs since commands can be stored in a scripting language, script computer file, file that can be used repeatedly. A script allows its contained commands to be executed as group; as a program; as a command. A CLI is made possible by command-line interpreters or command-line processors, which are programs that execute input commands. Alternatives to a CLI ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Sweden
Sweden, formally the Kingdom of Sweden, is a Nordic countries, Nordic country located on the Scandinavian Peninsula in Northern Europe. It borders Norway to the west and north, and Finland to the east. At , Sweden is the largest Nordic country by both area and population, and is the List of European countries by area, fifth-largest country in Europe. Its capital and largest city is Stockholm. Sweden has a population of 10.6 million, and a low population density of ; 88% of Swedes reside in urban areas. They are mostly in the central and southern half of the country. Sweden's urban areas together cover 1.5% of its land area. Sweden has a diverse Climate of Sweden, climate owing to the length of the country, which ranges from 55th parallel north, 55°N to 69th parallel north, 69°N. Sweden has been inhabited since Prehistoric Sweden, prehistoric times around 12,000 BC. The inhabitants emerged as the Geats () and Swedes (tribe), Swedes (), who formed part of the sea-faring peopl ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GROMOS
GROningen MOlecular Simulation (GROMOS) is the name of a force field for molecular dynamics simulation, and a related computer software package, which has been developed until 1990 at the University of Groningen, and at the Computer-Aided Chemistry Group at the Laboratory for Physical Chemistry at the Swiss Federal Institute of Technology (ETH Zurich). At Groningen, Herman Berendsen was involved in its development. The development is currently a collaborative effort between the research group of Wilfred van Gunsteren, the research groups of Philippe Hünenberger and Sereina Riniker at ETH Zurich, Chris Oostenbrink at the University of Natural Resources and Life Sciences in Vienna, Austria, and Niels Hansen at the University of Stuttgart in Stuttgart, Germany. The united atom force field was optimized with respect to the condensed phase properties of alkanes. Versions GROMOS87 Aliphatic and aromatic hydrogen atoms were included implicitly by representing the carbon atom a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Netherlands
, Terminology of the Low Countries, informally Holland, is a country in Northwestern Europe, with Caribbean Netherlands, overseas territories in the Caribbean. It is the largest of the four constituent countries of the Kingdom of the Netherlands. The Netherlands consists of Provinces of the Netherlands, twelve provinces; it borders Germany to the east and Belgium to the south, with a North Sea coastline to the north and west. It shares Maritime boundary, maritime borders with the United Kingdom, Germany, and Belgium. The official language is Dutch language, Dutch, with West Frisian language, West Frisian as a secondary official language in the province of Friesland. Dutch, English_language, English, and Papiamento are official in the Caribbean Netherlands, Caribbean territories. The people who are from the Netherlands is often referred to as Dutch people, Dutch Ethnicity, Ethnicity group, not to be confused by the language. ''Netherlands'' literally means "lower countries" i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
