[gmx-users] acceptable errors in density and melting point
Victor Rosas Garcia
rosas.victor at gmail.com
Thu Oct 15 23:02:58 CEST 2015
Thanks Justin. That's what I needed to know.
2015-10-15 15:58 GMT-05:00 Justin Lemkul <jalemkul at vt.edu>:
> 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
>> 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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