Re: ABF fullsamples

From: Chris Chipot (
Date: Mon Dec 03 2007 - 15:47:06 CST


*FullSamples* determines the number of samples of the instantaneous
force acting along *xi* accrued prior to estimating the average force
and applying the bias. Details of how this works is provided on the
ABF webpage, Hopefully, looking at
the latter will be less tiring than delving into the source code. As
for dumping the bias, note that the standard ABF output supplies for
each value of *xi* the free energy, the average force and the number
of samples accumulated in that bin. Moreover, the instantaneous force
can be histogrammed by means of the *distFile* keyword.


Jason O'Young a écrit :
> Hi All,
> I have another ABF question.
> How does the fullsamples parameter work? Is the ABF applied after ALL
> bins have accumulated the number of samples specified? Or is it only
> required of the current bin being sampled? I tired looking at the source
> code and I couldn't figure it out...
> Additionally, is there a way to output the Fabf applied?
> Thanks in advance!
> Jason

Chris Chipot, Ph.D.
Equipe de dynamique des assemblages membranaires
Unité mixte de recherche CNRS/UHP No 7565
Nancy Université                            Phone: +33 (0)3-83-68-40-97
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                                                        N. G. van Kampen

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