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
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