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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I am trying to simulate a single wall carbon nanotube in a
box solvated in water, at 300k for about 200ps. Also once I accomplish this I
wish to fix either one end of the tube or fix the center of mass position,
although this part is unimportant if I can not get the thing to run at all yet.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I have created a page with a full detailed account of what I
have done and tried so far. <a href="http://cs86.com/CNSE/SWNT.htm">http://cs86.com/CNSE/SWNT.htm</a><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Please note all files where created with Vim in the unix
environment so I think I have eliminated the formatting issues.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Also that I have tried the simulation with many different
sized tubes from TubeGen (<a
href="http://turin.nss.udel.edu/research/tubegenonline.html">http://turin.nss.udel.edu/research/tubegenonline.html</a>
), both with and without hydrogen capped ends (this is something I have read in
the archives as a possible solution, it makes no difference in the end).<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I have come to the conclusion through the help of many of
you that the *.pdb file from TubeGen and mainly the residue “UNK”
among other things. If any one has had luck with using a TubeGen file to create
a simulation please let me know as to how. Other wise I am looking at a few new
options basically all of them involve writing my own files.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I guess I am looking for advice where to go from here.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<pre><font size=2 face="Courier New"><span style='font-size:10.0pt'>~Christopher Stiles <o:p></o:p></span></font></pre><pre><st1:place
w:st="on"><st1:PlaceType w:st="on"><font size=2 face="Courier New"><span
style='font-size:10.0pt'>College</span></font></st1:PlaceType> of <st1:PlaceName
w:st="on">Nanoscale</st1:PlaceName></st1:place> Science and Engineering (CNSE)<o:p></o:p></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>State <st1:PlaceType
w:st="on">University</st1:PlaceType> of <st1:PlaceName w:st="on">New York</st1:PlaceName>, <st1:place
w:st="on"><st1:City w:st="on">Albany</st1:City>, <st1:State w:st="on">New York</st1:State> <st1:PostalCode
w:st="on">12203</st1:PostalCode>, <st1:country-region w:st="on">USA</st1:country-region></st1:place><o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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