Molecular dynamics

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Simulation of nickel nanotube stretching by MD. Simulation parameters in graphic description.

Molecular Dynamics (MD) - Numerical solving and computer simulation of phase space for a molecular system model. Elemental by integrating Newtonian equations or complexly taking into account the numerous interactions to obtain information about time-dependent properties. Interactions between elements are described by a certain function and a set of parameters for this function.

Molecular dynamics is used inter alia in biochemistry as a tool for understanding the structure and interaction of proteins, nucleic acids and other biomolecules.

There are a number of software packages for molecular dynamics simulation, the most popular being ABINIT (DFT), AMBER (Classic Model), CHARMM, GROMACS, GROMOS, Materials Explorer and NAMD.

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