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

[Victor Rosas Garcia]

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
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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