Enhanced Sampling in the Well-Tempered Ensemble

Details Enhanced Sampling in the Well-Tempered Ensemble Enhanced Sampling in the Well-Tempered Ensemble

2009-10-26

arxiv.org/abs/0910.4914v3

Physics

Condensed Matter

Statistical Mechanics

7 pages, 5 figures

Scientific paper

We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed so as to have approximately the same average energy as the canonical ensemble but much larger fluctuations. These two properties lead to an extremely fast exploration of phase space. An even greater efficiency is obtained when WTE is combined with parallel tempering. Unbiased Boltzmann averages are computed on the fly by a recently developed reweighting method [M. Bonomi et al. J. Comput. Chem. 30, 1615 (2009)]. We apply WTE and its parallel tempering variant to the 2d Ising model and to a Go-model of HIV protease, demonstrating in these two representative cases that convergence is accelerated by orders of magnitude.

Affiliated with

Also associated with

No associations

Rating

Enhanced Sampling in the Well-Tempered Ensemble 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 Enhanced Sampling in the Well-Tempered Ensemble, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Enhanced Sampling in the Well-Tempered Ensemble will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-563373