Self-guided enhanced sampling methods for thermodynamic averages

Karplus, Martin; Dinner, Aaron R.; Andricioaei, Ioan

doi:10.1063/1.1528893

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Self-guided enhanced sampling methods for thermodynamic averages

Author(s): Ioan Andricioaei , Aaron R. Dinner , Martin Karplus

Publication date Created: January 15 2003

Publication date (Print): January 15 2003

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Most cited references 53

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Hybrid Monte Carlo

Simon Duane, A.D. Kennedy, Brian J. Pendleton … (1987)

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Is Open Access

A nonequilibrium equality for free energy differences

C Jarzynski (1996)

An expression is derived for the classical free energy difference between two configurations of a system, in terms of an ensemble of finite-time measurements of the work performed in parametrically switching from one configuration to the other. Two well-known equilibrium identities emerge as limiting cases of this result.