Re: Domain error ParseFEP

From: Chris Chipot (
Date: Fri Mar 25 2011 - 09:57:19 CDT


from what I read, this is more like a numerical issue,
> expr sqrt($instant_error_gauss)
The statistical error (the variance) is computed based on the FEP
estimator, as well as on a Gaussian estimator (we assume th_at Δ/U/
is Gaussian-distributed).

I can only suspect here that your P_0 is heavily skewed, or that you
are very far from a converged estimate of your free energy.


Chris Chipot


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


The light shines in the darkness, and the darkness has not overcome it.
                                                               John 1:5.

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