Force fields and molecular dynamics simulations

Collection SFN12(2011) 169 200C Owned by the authors, published by EDP Sciences, 2011 DOI: fields and molecular dynamics lezInstitut Laue Langevin, 6 rue Jules Horowitz, 38042 Grenoble Cedex 9, FranceThis paper reviews the basic concepts needed to understand molecular dynamics simulations andwill hopefully serve as an introductory guide for the non-expert into this exciting objective of this review is to serve as an introductory guide for the non-expert to the excitingfield of molecular dynamics (MD). MD simulations generate a phase space trajectory by integrating theclassical equations of motion for a system ofNparticles. Here I review the basic concepts needed tounderstand the technique, what are the key elements to perform a simulation and which is the informationthat can be extracted from it.

either from ab initio or semi-empirical quantum mechanical calculations or by fitting to experimental data such as neutron, X-ray and electron diffraction, NMR, infrared, Raman and neutron spectroscopy, etc. Molecules are simply defined as a set of atoms that is held together by simple elastic (harmonic)

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  Infrared, Raman, Initio

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