From: Chris Chipot (Christophe.Chipot_at_edam.uhp-nancy.fr)
Date: Mon Dec 03 2007 - 15:47:06 CST
Jason,
*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, http://www.edam.uhp-nancy.fr/ABF. 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.
Chris
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
B.P. 239 Fax: +33 (0)3-83-68-43-87
54506 Vandœuvre-lès-Nancy Cedex
E-mail: Christophe.Chipot_at_edam.uhp-nancy.fr
http://www.edam.uhp-nancy.fr
Science without management is worse than management without science
N. G. van Kampen
_______________________________________________________________________
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