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<DIV><FONT color=#000080 size=2 face=Verdana>I intend to apply an electric filed 
on the whole system and the possitive oxygen will be certainly 
affected.</FONT></DIV>
<DIV><FONT color=#000080 size=2 face=Verdana></FONT>&nbsp;</DIV>
<DIV><FONT color=#000080 size=2 face=Verdana></FONT>&nbsp;</DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2011-05-09 </FONT></DIV><FONT 
color=#000080 size=2 face=Verdana>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN>toby10222224</SPAN> 
</FONT></DIV>
<HR color=#b5c4df SIZE=1>

<DIV><FONT size=2 face=Verdana>
<DIV></DIV>Message:&nbsp;5</DIV>
<DIV>
<DIV>Date:&nbsp;Mon,&nbsp;09&nbsp;May&nbsp;2011&nbsp;22:38:48&nbsp;+1000</DIV>
<DIV>From:&nbsp;Mark&nbsp;Abraham&nbsp;&lt;Mark.Abraham@anu.edu.au&gt;</DIV>
<DIV>Subject:&nbsp;Re:&nbsp;[gmx-users]&nbsp;freeze&nbsp;the&nbsp;carbonyl&nbsp;carbon&nbsp;atoms</DIV>
<DIV>To:&nbsp;Discussion&nbsp;list&nbsp;for&nbsp;GROMACS&nbsp;users&nbsp;&lt;gmx-users@gromacs.org&gt;</DIV>
<DIV>Message-ID:&nbsp;&lt;4DC7E058.10501@anu.edu.au&gt;</DIV>
<DIV>Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"</DIV>
<DIV></DIV>
<DIV>On&nbsp;9/05/2011&nbsp;5:23&nbsp;PM,&nbsp;toby10222224&nbsp;wrote:</DIV>
<DIV>&gt;&nbsp;Hi:</DIV>
<DIV>&gt;&nbsp;I&nbsp;have&nbsp;a&nbsp;carbon&nbsp;nanotube&nbsp;(CNT)&nbsp;and&nbsp;several&nbsp;carbonly&nbsp;groups&nbsp;(C=O).&nbsp;</DIV>
<DIV>&gt;&nbsp;Meanwhile&nbsp;the&nbsp;carbonly&nbsp;carbon&nbsp;atoms&nbsp;are&nbsp;part&nbsp;of&nbsp;the&nbsp;CNT.&nbsp;That&nbsp;is&nbsp;to&nbsp;</DIV>
<DIV>&gt;&nbsp;say&nbsp;an&nbsp;oxygen&nbsp;atom&nbsp;is&nbsp;attached&nbsp;to&nbsp;one&nbsp;carbon&nbsp;atom&nbsp;of&nbsp;the&nbsp;CNT&nbsp;to&nbsp;form&nbsp;a&nbsp;</DIV>
<DIV>&gt;&nbsp;carbonyl&nbsp;group.&nbsp;All&nbsp;the&nbsp;carbon&nbsp;atoms&nbsp;are&nbsp;supposed&nbsp;to&nbsp;be&nbsp;fixed,&nbsp;while&nbsp;</DIV>
<DIV>&gt;&nbsp;carbonyl&nbsp;carbon&nbsp;and&nbsp;oxygen&nbsp;atoms&nbsp;are&nbsp;supposed&nbsp;to&nbsp;have&nbsp;bond&nbsp;</DIV>
<DIV>&gt;&nbsp;interactions.&nbsp;I&nbsp;can&nbsp;freeze&nbsp;the&nbsp;rest&nbsp;carbon&nbsp;atoms&nbsp;of&nbsp;the&nbsp;CNT,&nbsp;but&nbsp;how&nbsp;</DIV>
<DIV>&gt;&nbsp;to&nbsp;deal&nbsp;with&nbsp;the&nbsp;carbonly&nbsp;atoms?</DIV>
<DIV></DIV>
<DIV>Well&nbsp;if&nbsp;you're&nbsp;prepared&nbsp;to&nbsp;model&nbsp;the&nbsp;CNT&nbsp;frozen,&nbsp;why&nbsp;not&nbsp;freeze&nbsp;the&nbsp;</DIV>
<DIV>oxygen&nbsp;bound&nbsp;to&nbsp;it?&nbsp;Anything&nbsp;else&nbsp;sounds&nbsp;like&nbsp;a&nbsp;recipe&nbsp;for&nbsp;more&nbsp;trouble.</DIV>
<DIV></DIV>
<DIV>Mark</DIV>
<DIV>--------------&nbsp;next&nbsp;part&nbsp;--------------</DIV>
<DIV>An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...</DIV>
<DIV>URL:&nbsp;http://lists.gromacs.org/pipermail/gmx-users/attachments/20110509/1fa0aa57/attachment-0001.html</DIV>
<DIV></DIV>
<DIV>------------------------------</DIV>
<DIV></DIV>
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