molecular dynamics method

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• Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… …   Wikipedia

• Car-Parrinello Molecular Dynamics — The Carr Parrinello Molecular Dynamics, better known as CPMD, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. This code is a parallelized implementation of… …   Wikipedia

• Dynamics — (from Greek δυναμικός dynamikos powerful , from δύναμις dynamis power ) may refer to: Contents 1 Physics and engineering 2 Sociology and psychology 3 Computer science and mathematics …   Wikipedia

• Molecular modelling — The backbone dihedral angles are included in the molecular model of a protein. Modelling of ionic li …   Wikipedia

• Molecular mechanics — A force field is used to minimize the bond stretching energy of this ethane molecule. Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force… …   Wikipedia

• Monte Carlo molecular modeling — is the application of Monte Carlo methods to molecular problems. These problems can also be modeled by the molecular dynamics method. The difference is that this approach relies on statistical mechanics rather than molecular dynamics. Instead of… …   Wikipedia

• Molecular tagging velocimetry — (MTV) is a specific form of flow velocimetry, a technique for determining the velocity of currents in fluids such as air and water. In its simplest form, a single write laser beam is shot once through the sample space. Along its path an optically …   Wikipedia

• Molecular self-assembly — An example of a molecular self assembly through hydrogen bonds.[1] Molecular self assembly is the process by which molecules adopt a defined arrangement without guidance or management from an outside source. Th …   Wikipedia

• Discrete element method — A discrete element method (DEM), also called a distinct element method is any of family of numerical methods for computing the motion of a large number of particles of micrometre scale size and above. Though DEM is very closely related to… …   Wikipedia

• Material Point Method — The Material Point Method (MPM), is an extension of the Particle in cell (PIC) Method in computational fluid dynamics to computational solid dynamics, and is a Finite element method (FEM) based particle method. It is primarily used for multiphase …   Wikipedia

• Monte Carlo method — Not to be confused with Monte Carlo algorithm. Computational physics …   Wikipedia