<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=gb2312" http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 9.00.8112.16421">
<STYLE>@font-face {
        font-family: ËÎÌå;
}
@font-face {
        font-family: Verdana;
}
@font-face {
        font-family: @ËÎÌå;
}
@page Section1 {size: 595.3pt 841.9pt; margin: 72.0pt 90.0pt 72.0pt 90.0pt; layout-grid: 15.6pt; }
P.MsoNormal {
        TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; FONT-FAMILY: "Times New Roman"; FONT-SIZE: 10.5pt
}
LI.MsoNormal {
        TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; FONT-FAMILY: "Times New Roman"; FONT-SIZE: 10.5pt
}
DIV.MsoNormal {
        TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; FONT-FAMILY: "Times New Roman"; FONT-SIZE: 10.5pt
}
A:link {
        COLOR: blue; TEXT-DECORATION: underline
}
SPAN.MsoHyperlink {
        COLOR: blue; TEXT-DECORATION: underline
}
A:visited {
        COLOR: purple; TEXT-DECORATION: underline
}
SPAN.MsoHyperlinkFollowed {
        COLOR: purple; TEXT-DECORATION: underline
}
SPAN.EmailStyle17 {
        FONT-STYLE: normal; FONT-FAMILY: Verdana; COLOR: windowtext; FONT-WEIGHT: normal; TEXT-DECORATION: none; mso-style-type: personal-compose
}
DIV.Section1 {
        page: Section1
}
UNKNOWN {
        FONT-SIZE: 10pt
}
BLOCKQUOTE {
        MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px; MARGIN-LEFT: 2em
}
OL {
        MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
UL {
        MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
</STYLE>
</HEAD>
<BODY style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt">
<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> </DIV>
<DIV><FONT color=#000080 size=2 face=Verdana></FONT> </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: 5</DIV>
<DIV>
<DIV>Date: Mon, 09 May 2011 22:38:48 +1000</DIV>
<DIV>From: Mark Abraham <Mark.Abraham@anu.edu.au></DIV>
<DIV>Subject: Re: [gmx-users] freeze the carbonyl carbon atoms</DIV>
<DIV>To: Discussion list for GROMACS users <gmx-users@gromacs.org></DIV>
<DIV>Message-ID: <4DC7E058.10501@anu.edu.au></DIV>
<DIV>Content-Type: text/plain; charset="iso-8859-1"</DIV>
<DIV></DIV>
<DIV>On 9/05/2011 5:23 PM, toby10222224 wrote:</DIV>
<DIV>> Hi:</DIV>
<DIV>> I have a carbon nanotube (CNT) and several carbonly groups (C=O). </DIV>
<DIV>> Meanwhile the carbonly carbon atoms are part of the CNT. That is to </DIV>
<DIV>> say an oxygen atom is attached to one carbon atom of the CNT to form a </DIV>
<DIV>> carbonyl group. All the carbon atoms are supposed to be fixed, while </DIV>
<DIV>> carbonyl carbon and oxygen atoms are supposed to have bond </DIV>
<DIV>> interactions. I can freeze the rest carbon atoms of the CNT, but how </DIV>
<DIV>> to deal with the carbonly atoms?</DIV>
<DIV></DIV>
<DIV>Well if you're prepared to model the CNT frozen, why not freeze the </DIV>
<DIV>oxygen bound to it? Anything else sounds like a recipe for more trouble.</DIV>
<DIV></DIV>
<DIV>Mark</DIV>
<DIV>-------------- next part --------------</DIV>
<DIV>An HTML attachment was scrubbed...</DIV>
<DIV>URL: http://lists.gromacs.org/pipermail/gmx-users/attachments/20110509/1fa0aa57/attachment-0001.html</DIV>
<DIV></DIV>
<DIV>------------------------------</DIV>
<DIV></DIV>
<DIV></DIV></FONT></DIV></BODY></HTML>