From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Sun Sep 30 2012 - 11:46:58 CDT
Khanlarkhani,
you can restate your free energy change,
as
where /g/(?/U/) is a Gaussian distribution and /H_n /(?/U/) are Hermite
polynomials.
The farthest you are from second-order perturbation theory, the slower the
convergence of your Gram-Charlier expansion.
As for the order, it is pretty much system dependent. Charging a van der
Waals particle will evidently be pretty quick.
Chris Chipot
On 9/30/12 5:34 PM, Ali Khanlarkhani wrote:
> The following sentence come from "ParseFEP Plugin, Version 1.5" manual:
> "Convergence of the Gram-Charlier expansion at a given order
> represents a relevant measure of how well-defined the probability
> distribution is."
> What does it mean? convergence at what order is good?
>
> Khanlarkhani
--
_______________________________________________________________________
Chris Chipot, Ph.D.
Theoretical and Computational Biophysics Group
Beckman Institute
University of Illinois at Urbana-Champaign
405 North Mathews Phone: (217) 244-5711
Urbana, Illinois 61801 Fax: (217) 244-6078
E-mail: chipot_at_ks.uiuc.edu
Christophe.Chipot_at_edam.uhp-nancy.fr
Web: http://www.ks.uiuc.edu/~chipot
http://www.edam.uhp-nancy.fr
The light shines in the darkness, and the darkness has not overcome it.
John 1:5.
_______________________________________________________________________
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