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3. Examples of molecular dynamics applications
In what follows, three recent and original examples of DM application are proposed. The first is typical of the use of DM in multi-scale modeling applied to the prediction of irradiation effects for nuclear power plant materials. The next two examples propose solutions to the main problem of the method, which is the very low simulated time (on the order of nanoseconds). The first solution consists in coupling molecular dynamics with another method called kinetic Monte Carlo, which is not subject to the same time limitation. The other solution, presented here as a third example, is to use "coarse-grained" DM, in which each particle or grain no longer represents an atom, but a collection of atoms.
see, for example, the European PERFECT ( http://www.fp6perfect.net/perfect...
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Examples of molecular dynamics applications
Development prospects
Bibliography
Software tools
Given the power of computational tools and the simplicity of (often open-source) molecular dynamics software, it's relatively easy for any engineer or researcher with a little time on their hands to "get started": documentation is often very well written and includes tutorials or examples that are relatively easy to implement. Below is a list of the main distributions available. However, it is far more effective to start...
Molecular Dynamics Distributions
AMBER (Assisted Model Building and Energy Refinement) http://ambermd.org/ Univ. California. Version 10 (April 2008). Paying under license (Rech./Educ. $400 – Enterprise: $25,000). Dedicated to organic molecules.
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