Free energy from constrained molecular dynamics

Sprik, Michiel; Ciccotti, Giovanni

doi:10.1063/1.477419

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Free energy from constrained molecular dynamics

Author(s): Michiel Sprik , Giovanni Ciccotti

Publication date Created: November 08 1998

Publication date (Print): November 08 1998

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Constrained reaction coordinate dynamics for the simulation of rare events

Raymond Kapral, James Hynes, E.A. Carter … (1989)

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Classical statistical mechanics of constraints: a theorem and application to polymers.

M Fixman (1974)

A classical system of mass points subject to holonomic constraints has a kinetic energy dependent on the coordinates as well as the moments of the remaining degrees of freedom. Coordinate averages formed in the reduced space of unconstrained coordinates and their conjugate momenta then involve a metric determinant that may be difficult to evaluate. A theorem is derived that permits a relatively easy evaluation when the constraints are distances between particles, and an application is made to a Kramers type freely jointed chain.