Aspects of Nonautonomous Molecular Dynamics

Saturday, July 28, 2007 - 11:00am - 11:20am
EE/CS 3-180
Michel Cuendet (Swiss Institute of Bioinformatics)
Performing constant temperature (and pressure) molecular dynamics simulation requires adequate thermostating (and barostating) algorithms, which couple additional degrees of freedom to the physical phase space variables. Thermostating is particularly important when external work is performed on the system in order to induce a nonequilibrium transition between two states. It appeared recently that nonequilibrium statistical mechanical relations such as the Jarzynski identity and the Crooks theorem naturally emerge as a property of nonautonomous thermostated dynamical systems. This however imposes an additional condition on the form of the thermostating dynamics, which is not required in the equilibrium case and is not fulfilled by all state-of-the-art thermostats.