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. I will start defining what is a Force field, which are the terms composing aclassical Force field, how the parameters of the potential are optimized, and which are the more popularforce fields currently employed and the lines of research to improve them.

diffraction experiments, while the spring constant may be estimated from infrared or Raman spectra. The harmonic potential is a poor approximation for bond displacements larger than 10% from the equilibrium value. Additionally the use of the harmonic function implies that the bond cannot be broken, so no chemical processes can be studied.

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  Precast, Infrared, Raman, Raman spectra

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