[gmx-users] acceptable errors in density and melting point

Justin Lemkul jalemkul at vt.edu
Thu Oct 15 22:58:46 CEST 2015

On 10/15/15 4:51 PM, Victor Rosas Garcia wrote:
> hello everybody,
> Let us say that I have a topology for a small organic molecule. When
> running NPT equilibration to determine the density of the solid, I get a
> 12% error vs experiment. When determining the melting point using simulated
> heating, my error is about 15% vs experiment.  Are these errors too high?
> good enough? I have been searching for papers that discuss acceptable
> errors for molecular dynamics parametrizations but so far have not found
> much. Any pointers?

Acceptable thresholds vary.  We aim for an error of 2% of less.  I would say 
your errors are too high.



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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