From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Sun Sep 30 2012 - 11:46:58 CDT
you can restate your free energy change,
where /g/(?/U/) is a Gaussian distribution and /H_n /(?/U/) are Hermite
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.
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?
-- _______________________________________________________________________ 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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