[gmx-users] Difference between Err. Est. And RMSD

[Justin Lemkul]

On 6/20/17 7:44 AM, jay patil wrote:
> Hi all,
> When we get averages from energy file using gmx energy -f *.edr
> Output shows Average Err.Est RMSD Tot-Drift.
> Which one among Err.Est or RMSD should I use to show error bars in the plot.
> By definition I know RMSD, what is formula for Err.Est.

See the appendix of dx.doi.org/10.1063/1.1421362

-Justin


-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================