Multi time step algorithms with the Liouville formalism for molecular dynamics

This video derives the multi time step algorithm from the Liouville formalism, showing why it is a solid approach to molecular dynamics of complex systems with many degrees of freedom that have very different timescales and therefore frequencies. In fact what we do is to define different time steps for different parts of the potential energy of the system.

Sources and materials: Orac Molecular Dynamics (MD) program documentation (FREE download) http://www.chim.unifi.it/orac/ http://www.chim.unifi.it/orac/orac-manual.pdf

Allen, Michael Patrick, and Dominic J. Tildesley. Computer Simulation of Liquids. 2nd ed., Oxford University Press, 2017.

Frenkel, Daan, and Berend Smit. "Understanding molecular simulation: From algorithms to applications." Computational sciences series 1 (2002): 1-638.

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