<br><div><span class="gmail_quote">2007/3/16, andrea spitaleri <<a href="mailto:spitaleri.andrea@hsr.it">spitaleri.andrea@hsr.it</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Qiao Baofu wrote:<br>><br>> When integrating, it is for the sphere: 4*PI*integral[/pho*r^{2}*dr].<br>fine. this is clear, where rho = N/V and N = number of particles (7 ions in this case)<br>and V is the total Volume.
</blockquote><div><br>N is the total number of the atoms to be calculated (the 2nd group in the input of g_rdf) in your system.<br> </div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> Therefore, the efficient volume is (10x10x10). this may give you N=6.<br><br>why the efficient volume should be 10x10x10? I cannot figure out how did you retrieve this conclusion.</blockquote><div><br><br>When calculatin the rdf, half of the shortest box length is used to determine how long distance will be calculated. You can see that from the code of gmx_rdf.c.
<br> </div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Thanks for your help anyway,<br><br>Regards<br><br>Andrea<br><br>--<br>-------------------------------
<br>Andrea Spitaleri PhD<br>Dulbecco Telethon Institute<br>c/o DIBIT Scientific Institute<br>Biomolecular NMR, 1B4<br>Via Olgettina 58<br>20132 Milano (Italy)<br><a href="http://biomolecularnmr.ihsr.dom/">http://biomolecularnmr.ihsr.dom/
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</div><br><br clear="all"><br>-- <br>Sincerely yours,<br>**********************************************<br>Baofu Qiao, PhD<br>Frankfurt Institute for Advanced Studies<br>Max-von-Laue-Str. 1<br>60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
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