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On 9/05/2011 10:55 PM, toby10222224 wrote:
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<div><font color="#000080" face="Verdana" size="2">I intend to
apply an electric filed on the whole system and the possitive
oxygen will be certainly affected.</font></div>
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<br>
Please give full descriptions the first time... otherwise everyone's
time gets wasted.<br>
<br>
Under such a field, surely the carbonyl carbon atoms will also be
affected - if the oxygen has a partial charge to be affected by the
field, so must the carbon. Whether or not the other carbon atoms are
charged, they'll be affected through the bonds to the first carbon.
A rigid CNT seems to make little sense here.<br>
<br>
Mark<br>
<br>
<blockquote cite="mid:201105092055559118794@sina.com" type="cite">
<div><font color="#c0c0c0" face="Verdana" size="2">2011-05-09 </font></div>
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<div><font color="#c0c0c0" face="Verdana" size="2"><span>toby10222224</span>
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<div><font face="Verdana" size="2">
</font><font face="Verdana" size="2">Message: 5</font></div>
<div>
<div><font face="Verdana" size="2">Date: Mon, 09 May 2011 22:38:48 +1000</font></div>
<div><font face="Verdana" size="2">From: Mark Abraham <a class="moz-txt-link-rfc2396E" href="mailto:Mark.Abraham@anu.edu.au"><Mark.Abraham@anu.edu.au></a></font></div>
<div><font face="Verdana" size="2">Subject: Re: [gmx-users] freeze the carbonyl carbon atoms</font></div>
<div><font face="Verdana" size="2">To: Discussion list for GROMACS users <a class="moz-txt-link-rfc2396E" href="mailto:gmx-users@gromacs.org"><gmx-users@gromacs.org></a></font></div>
<div><font face="Verdana" size="2">Message-ID: <a class="moz-txt-link-rfc2396E" href="mailto:4DC7E058.10501@anu.edu.au"><4DC7E058.10501@anu.edu.au></a></font></div>
<div><font face="Verdana" size="2">Content-Type: text/plain; charset="iso-8859-1"</font></div>
<div><font face="Verdana" size="2">On 9/05/2011 5:23 PM, toby10222224 wrote:</font></div>
<div><font face="Verdana" size="2">> Hi:</font></div>
<div><font face="Verdana" size="2">> I have a carbon nanotube (CNT) and several carbonly groups (C=O). </font></div>
<div><font face="Verdana" size="2">> Meanwhile the carbonly carbon atoms are part of the CNT. That is to </font></div>
<div><font face="Verdana" size="2">> say an oxygen atom is attached to one carbon atom of the CNT to form a </font></div>
<div><font face="Verdana" size="2">> carbonyl group. All the carbon atoms are supposed to be fixed, while </font></div>
<div><font face="Verdana" size="2">> carbonyl carbon and oxygen atoms are supposed to have bond </font></div>
<div><font face="Verdana" size="2">> interactions. I can freeze the rest carbon atoms of the CNT, but how </font></div>
<div><font face="Verdana" size="2">> to deal with the carbonly atoms?</font></div>
<div><font face="Verdana" size="2">Well if you're prepared to model the CNT frozen, why not freeze the </font></div>
<div><font face="Verdana" size="2">oxygen bound to it? Anything else sounds like a recipe for more trouble.</font></div>
<div><font face="Verdana" size="2">Mark</font></div>
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