Computation of free energy profiles with parallel adaptive dynamics

Details Computation of free energy profiles with parallel adaptive dynamics Computation of free energy profiles with parallel adaptive dynamics

2006-11-10

arxiv.org/abs/cond-mat/0611276v3

Physics

Condensed Matter

Statistical Mechanics

4 pages, 1 Figure

Scientific paper

We propose a formulation of adaptive computation of free energy differences, in the ABF or nonequilibrium metadynamics spirit, using conditional distributions of samples of configurations which evolve in time. This allows to present a truly unifying framework for these methods, and to prove convergence results for certain classes of algorithms. From a numerical viewpoint, a parallel implementation of these methods is very natural, the replicas interacting through the reconstructed free energy. We show how to improve this parallel implementation by resorting to some selection mechanism on the replicas. This is illustrated by computations on a model system of conformational changes.

Affiliated with

Also associated with

No associations

Rating

Computation of free energy profiles with parallel adaptive dynamics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Computation of free energy profiles with parallel adaptive dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Computation of free energy profiles with parallel adaptive dynamics will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-565983