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<p class="MsoNormal"><span style="color:#1F497D">Hi Christopher,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">You are correct that the internally calculated configuration density will be used in preference to that given in the input file. This calculation is done simply as no. of atoms divided by the volume of the configuration
box (assumed units are atoms/angstrom^3), so in your case one or both of those things must not be as intended!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">It would be useful to see how you have built your nanoparticle configuration and then I might be more able to see what the problem is. Feel free to e-mail me directly
<a href="mailto:helen.playford@stfc.ac.uk">helen.playford@stfc.ac.uk</a> if you’d rather take further discussion off the list.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Helen<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users-bounces@rmcprofile.org [mailto:rmcprofile-users-bounces@rmcprofile.org]
<b>On Behalf Of </b>Christopher J. Wright<br>
<b>Sent:</b> 06 January 2014 17:18<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] Configuration density for Nanoparticles<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-US">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am using RMCProfile to simulate the PDF of a 8.5nm FePt nanoparticle. However, it seems that the configuration density calculated by the program is too small by an order of magnitude. The NUMBER_DENSITY command does
not seem to overrule the program’s configuration density calculation. How is the “configuration density” calculated? Am I not performing the calculation properly? Is there a way to solve this issue?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you very much,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Christopher J. Wright<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Brown University Chemistry Department<o:p></o:p></span></p>
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