Re: Quantifying Error for Free Energy Calculations

From: Chris Chipot (
Date: Thu May 06 2021 - 08:18:32 CDT

Hi, Ethan,

I am afraid we do not have a comprehensive, self-contained tool to do
error analyses of ABF calculations. The ingredients that you need is an
estimation of the correlation length of the force time series in a given
bin, and the standard deviation of the force. Once you have these
ingredients, you can propagate the error across the PMF, as spelled out

Chris Chipot

On 5/5/21 7:57 PM, Ethan Croitoru wrote:
> Hello,
> I am trying to quantify my error for free energy calculations. I used
> the geometrical transformation from this tutorial
> (
> <>)
> which utilizes ABF calculations. I have seen papers talking about the
> methodology to calculate the errors, but I was wondering if there are
> resources that illustrate an implementation?
> Thank you,
> Ethan Croitoru

Chris Chipot, Ph.D.
CNRS research director, University of Lorraine
Adjunct professor of physics, University of Illinois, Urbana-Champaign
Chris Chipot, Ph.D.
Theoretical and Computational Biophysics Group
3161 Beckman Institute for Advanced Science and Technology
University of Illinois at Urbana-Champaign
405 North Mathews
Urbana, Illinois 61801                            Phone: (217) 244-4361
                        			Fiat justitia, et pereat mundus
                                                   --Heinrich von Kleist

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