[gmx-users] How error estimate is calculated by g_energy?

Justin Lemkul jalemkul at vt.edu
Fri Aug 14 13:34:00 CEST 2015

On 8/13/15 5:09 PM, Dawid das wrote:
> Dear Gromacs experts,
> Although I have read both online and printed Gromacs manual I am still not
> sure how the error estimate value is calculated when I use g_energy and
> choose pressure or density for instance.
> Could you explain it in simple words?

 From the help info:

"An error estimate of the average is given based on a block averages over 5 
blocks using the full-precision averages."



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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