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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I am attempting to run a simulation involving a (10,10) CNT
that is capped on one side. Each time I do this the tube breaks apart in the
first few steps, so I am thinking that the force fields must be modified from
how I have them set just for an un-capped CNT. If any one has done this or
could point me in the correct direction I would be very grateful.<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 also included a copy of my *.pdb file in case that is
the issue.<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'>Thank you!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>~Christopher Stiles<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'>P.S. I use the following modifications to the ffgmxbon.itp
file:<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=3 face="Times New Roman"><span style='font-size:
12.0pt'>#####################################<br>
<font color="#006600"><span style='color:#006600'>[ bondtypes ]<br>
; i j func b0 kb<br>
C C 1 0.14210 478900.</span></font><br>
#####################################<br>
<font color="#006600"><span style='color:#006600'>[ angletypes ]<br>
; i j k func th0 cth<br>
C C C 1 120.000 397.480</span></font><br>
#####################################<br>
<font color="#006600"><span style='color:#006600'>[ dihedraltypes ]<br>
; i l func q0 cq<br>
C C 1 0.000 167.360</span></font><br>
#####################################</span></font><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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