[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors

Dejun Lin dejun.lin at gmail.com
Tue Jul 16 20:53:30 CEST 2013

I have a similar question here. Can anyone tell if the Wang-Landau algorithm
in lambda space is robust in that it doesn't depend on the choice of the
convergence factor (weight-equil-wl-delta), the flatness of the histogram
(wl-ratio) and/or the frequency of trial move (nstexpanded), especially in
the case of barely overlapping energy distribution corresponding to 
different lambdas? I can imagine in the extreme case, with only 2 lambdas (
l = 1 or 0), the gap between the 2 energy distributions might be so large
such that for most of the time, trial moves from the "center" of
distribution 1 would frequently end up in the "tail" of distribution 0. In
this case, the Wang-Landau weights would be biased if there's not enough
time for the system to relax back to equilibrium. 


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