A geometric approach to constrained molecular dynamics and free energy (Q2567546)

The authors propose a geometric approach to the determination of the mean forces along specified coordinates computed from constrained molecular dynamics. As pointed out by the authors, the result is not new, but this new approach for solving provides new interesting insight on the problem. The motion of the molecular system is driven by a Lagrangian function which is decomposed into a vertical component and a horizontal component and this decomposition is used to characterize the conditional forces from the constrained averages. The practical meaning of these force terms are exhibited in terms of coupling between the intrinsic flow and the normal vector field. This approach allows the implementation of hybrid Monte-Carlo based algorithms to compute the averaged forces.