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

[Vitaly V. Chaban]

Density discrepancy of 12% is unacceptable for any substance.

Melting point is better, if T is in K.

Different properties assume different healthy discrepancy thresholds.





On Thu, Oct 15, 2015 at 6:02 PM, Victor Rosas Garcia <rosas.victor at gmail.com
> wrote:

> Thanks Justin.  That's what I needed to know.
>
> Victor
>
> 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
> >> 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
> >
> > --
> > ==================================================
> >
> > 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
> >
> > ==================================================
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