I intend to apply an electric filed on the whole system and the possitive oxygen will be certainly affected.
2011-05-09 toby10222224 Message: 5 Date: Mon, 09 May 2011 22:38:48 +1000 From: Mark Abraham <mark.abra...@anu.edu.au> Subject: Re: [gmx-users] freeze the carbonyl carbon atoms To: Discussion list for GROMACS users <gmx-users@gromacs.org> Message-ID: <4dc7e058.10...@anu.edu.au> Content-Type: text/plain; charset="iso-8859-1" On 9/05/2011 5:23 PM, toby10222224 wrote: > Hi: > I have a carbon nanotube (CNT) and several carbonly groups (C=O). > Meanwhile the carbonly carbon atoms are part of the CNT. That is to > say an oxygen atom is attached to one carbon atom of the CNT to form a > carbonyl group. All the carbon atoms are supposed to be fixed, while > carbonyl carbon and oxygen atoms are supposed to have bond > interactions. I can freeze the rest carbon atoms of the CNT, but how > to deal with the carbonly atoms? Well if you're prepared to model the CNT frozen, why not freeze the oxygen bound to it? Anything else sounds like a recipe for more trouble. Mark -------------- next part -------------- An HTML attachment was scrubbed... URL: http://lists.gromacs.org/pipermail/gmx-users/attachments/20110509/1fa0aa57/attachment-0001.html ------------------------------
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