The European Physical Journal Special Topics

, Volume 200, Issue 1, pp 153–181 | Cite as

Ambient space formulations and statistical mechanics of holonomically constrained Langevin systems



The most classic approach to the dynamics of an n-dimensional mechanical system constrained by d independent holonomic constraints is to pick explicitly a new set of (nd) curvilinear coordinatesparametrizingthe manifold of configurations satisfying the constraints, and to compute the Lagrangian generating the unconstrained dynamics in these (nd) configuration coordinates. Starting from this Lagrangian an unconstrained Hamiltonian H(q,p) on 2(nd) dimensional phase space can then typically be defined in the standard way via a Legendre transform. Furthermore, if the system is in contact with a heat bath, the associated Langevin and Fokker-Planck equations can be introduced. Provided that an appropriate fluctuation-dissipation condition is satisfied, there will be a canonical equilibrium distribution of the Gibbs form exp(−βH) with respect to the flat measure dqdp in these 2(nd) dimensional curvilinear phase space coordinates. The existence of (nd) coordinates satisfying the constraints is often guaranteed locally by an implicit function theorem. Nevertheless in many examples these coordinates cannot be constructed in any tractable form, even locally, so that other approaches are of interest. In ambient space formulations the dynamics are defined in the full original n-dimensional configuration space, and associated 2n-dimensional phase space, with some version of Lagrange multipliers introduced so that the 2(nd) dimensional sub-manifold of phase space implied by the holonomic constraints and their time derivative, is invariant under the dynamics. In this article we review ambient space formulations, and explain that for constrained dynamics there is in fact considerable freedom in how a Hamiltonian form of the dynamics can be constructed. We then discuss and contrast the Langevin and Fokker-Planck equations and their equilibrium distributions for the different forms of ambient space dynamics.


Tangent Space European Physical Journal Special Topic Molecular Simulation Ambient Space Hamiltonian Form 
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© EDP Sciences and Springer 2011

Authors and Affiliations

  1. 1.LCVMM, École Polytechnique Fédérale de LausanneLausanneSwitzerland
  2. 2.Institut für MathematikFreie Universität BerlinBerlinGermany

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