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Molecular Simulation - Ms2
''ms''2 is a non-commercial molecular simulation program. It comprises both molecular dynamics and Monte Carlo simulation algorithms. ''ms''2 is designed for the calculation of thermodynamic properties of fluids. A large number of thermodynamic properties can be readily computed using ''ms''2, e.g. phase equilibrium, transport and caloric properties. ''ms''2 is limited to homogeneous state simulations. Features ''ms''2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. ''ms''2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in ''ms''2. Furthermore, ''ms''2 is capable of sampling various classical ensembles such as NpT, NVE, NVT, NpH. To evaluate the chemical potential, Widom's test molecule method and thermodynamic integration are implemented. Also, algorithms for the sampling of transport properties are implemented in ' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ms2 Logo White Background Framed
MS, ms, Ms, M.S., etc. may refer to: Arts and entertainment * ''Ms.'' (magazine), an American feminist magazine * Metal Storm (webzine), a heavy metal website based in Estonia Businesses and organizations * MS-13, criminal gang * Missionaries of La Salette, a Catholic male religious order * Młodzi Socjaliści (Young Socialists), a former Polish socialist youth organization * Morgan Stanley, a US investment bank (NYSE stock symbol: MS) * Mjólkursamsalan, an Icelandic dairy company Educational qualifications * Master of Science, a master's degree in the field of science * Master of Surgery, an advanced medical degree * Master Sommelier, a terminal degree in the field of wine * '' Mastère spécialisé'', a French postgraduate ''grande école'' master's degree Medicine * Mitral stenosis, narrowing of the mitral valve of the heart * Morphine sulfate, an opiate pain-relieving drug * Multiple sclerosis, a disease of the nervous system Military * Master seaman, a non-commissio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lennard-Jones Potential
The Lennard-Jones potential (also termed the LJ potential or 12-6 potential) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions. The Lennard-Jones potential models soft repulsive and attractive ( van der Waals) interactions. Hence, the Lennard-Jones potential describes electronically neutral atoms or molecules. It is named after John Lennard-Jones. The commonly used expression for the Lennard-Jones potential is V_\text(r) = 4\varepsilon \left \left(\frac\right)^ - \left(\frac\right)^6 \right, where r is the distance between two interacting particles, \varepsilon is the depth of the potential well (usually referred to as 'dispersion energy'), and \sigma is the distance at which the particle-particle potential energy V is zero (often referred to as 'size of the particle'). The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics Software
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are typically not considere ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Free And Open-source Software Packages
This is a list of free and open-source software packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software; the GNU project in particular objects to their works being referred to as open-source. For more information about the philosophical background for open-source software, see free software movement and Open Source Initiative. However, nearly all software meeting the Free Software Definition also meets ''the Open Source Definition'' and vice versa. A small fraction of the software that meets either definition is listed here. Some of the open-source applications are also the basis of commercial products, shown in the List of commercial open-source applications and services. Artificial intelligence General AI *OpenCog – A project that aims to build an artificial general intelligence (AGI) Software framework, framework. OpenCog Prime is a specific ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Software For Monte Carlo Molecular Modeling
This is a list of computer programs that use Monte Carlo methods for molecular modeling. * Abalone classical Hybrid MC * BOSS classical * Cassandra classical * CP2K * FEASST classical * GOMC classical * MacroModel classical * Materials Studio classical * ''ms''2classical *RASPA classical * QMCPACK quantum * Spartan classical * Tinker classical * Towhee classical{{cite journal, last=Martin, first=Marcus G., collaboration=Towhee, title= MCCCS Towhee: a tool for Monte Carlo molecular simulation., journal=Molecular Simulation, date=16 September 2013, volume=39, issue=14–15, pages=1212–1222, doi=10.1080/08927022.2013.828208, s2cid=97160184 See also * List of quantum chemistry and solid state physics software * Comparison of software for molecular mechanics modeling * Comparison of nucleic acid simulation software * Molecular design software * Molecule editor A molecule editor is a computer program for creating and modifying representations of chemical structures. Molecule edi ... [...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 A molecule editor is a computer program for creating and modifying representations of chemical structures. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, v ... Notes and references External linksSINCRIS [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mie Potential
The Mie potential is an intermolecular pair potential, i.e. it describes the interactions between particles at the atomic level. The model is attributed to the German physicist Gustave Mie. The Mie potential is the generalized case of the Lennard-Jones (LJ) potential, which is perhaps the single most widely used pair potential. The Mie potential V(r) is a function of r, the distance between two particles, and is written as V(r) = C \, \varepsilon \left \left(\frac \right)^- \left( \frac\right)^m \right,~~~~~~ (1) with C = \frac \left( \frac\right)^ . The Lennard-Jones potential corresponds to the special case where n=12 and m=6 in Eq. (1). In Eq. (1), \varepsilon is the dispersion energy, and \sigma indicates the distance at which V = 0 , which is sometimes called the "collision radius." The parameter \sigma is generally indicative of the size of the particles involved in the collision. The parameters n and m characterize the shape of the potential: n describes the char ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Creative Commons CC By NC 3
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Creative may refer to: *Creativity, phenomenon whereby something new and valuable is created * "Creative" (song), a 2008 song by Leon Jackson * Creative class, a proposed socioeconomic class * Creative destruction, an economic term * Creative director, an occupation * Creative industries, exchange of finance for rights in intellectual properties * Creative nonfiction, a literary genre * Creative writing, an original, non-technical writing or composition * Creative Commons, an organization that deals with public copyright issues * Creative Labs, a brand owned by Creative Technology * Creative Technology, Singapore-based manufacturer of computer products See also *Creativity (other) Creativity refers to the invention or origination of any new thing (a product, solution, artwork, literary work, joke, etc.) that has value. Creativity may also refer to: *''Creativity (magazine)'' * Creativity (process philosophy) *Creativity (rel ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Monte Carlo Molecular Modeling
Monte Carlo molecular modelling is the application of Monte Carlo methods to molecular problems. These problems can also be modelled by the molecular dynamics method. The difference is that this approach relies on equilibrium statistical mechanics rather than molecular dynamics. Instead of trying to reproduce the dynamics of a system, it generates states according to appropriate Boltzmann distribution. Thus, it is the application of the Metropolis Monte Carlo simulation to molecular systems. It is therefore also a particular subset of the more general Monte Carlo method in statistical physics. It employs a Markov chain procedure in order to determine a new state for a system from a previous one. According to its stochastic nature, this new state is accepted at random. Each trial usually counts as a move. The avoidance of dynamics restricts the method to studies of static quantities only, but the freedom to choose moves makes the method very flexible. These moves must only satisfy a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative errors in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
