<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><div style="font-family:arial,돋움;line-height:1.5"><div style="margin-top:5px;"><pre>Dear Justin, </pre><pre>No, I am not comparing equivalent systems, nor reproducing previous findings. </pre><pre>My simulation box contains a droplet of 2000 water molecules on graphene.</pre><pre>The RDF of g(r) Ow-Ow shows a first peak at r = 0.3 nm, with a peak height of 400.</pre><pre>For 6000 and 10,000 water molecules, the peak heights are 200 and 100, respectively. </pre></div></div><font face="monospace">Is this due to the large vacuum in my simulation box? <br></font><br style="font-family: monospace;"><font face="monospace">Regards,<br>Kester<br><br><span style="font-size: 12px; line-height: 18px; white-space: pre;"><br></span></font><blockquote style="font-family: Gulim; font-size: 12px; border-left-style: solid; border-left-width: 2px; margin: 0pt 0pt 0pt 0.8em; padding-left: 1em;"><div style="font-family:arial,돋움;line-height:1.5"><div style="margin-top:5px;"><pre><br></pre><pre>On 1/8/15 4:48 AM, Kester Wong wrote:
> Dear all,
>
>
>
> My apologies if this question sounds too basic of if it has been covered.
>
> I did some RDF calculations, and as when I plotted the figures, the g(r) values
> are in the hundreds, whereas the papers that I have seen are all in the range of
> 0-12.
>
Are you comparing equivalent systems, e.g. trying to reproduce previous
findings? If not, it's just apples and oranges. Your result is not necessarily
unusual.
-Justin
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==================================================
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@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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