Introduction to Molecular Dynamics Methods

Some of the milestones in the development of the Molecular Dynamics method are reviewed. After having introduced basic molecular dynamics (the Verlet algorithm) we discuss the method for generating time iteration schemes by factorization of Liouville propagators, constant pressure and constant temperature molecular dynamics, the method of constraints and multiple time step algorithms, the treatment of long range forces and the calculation of the static dielectric constant and the determination of free energy differences by means of constraint methods.

By: M. Sprik

Published in: Monte Carto and Molecular Dynamics of Condensed Matter Systems, vol. 49 ed. by K. Binder and G. Ciccotti. , Bologna, Italian Physical Society, p.43-88 in 1996

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