[gmx-users] freeze the carbonyl carbon atoms
Mark.Abraham at anu.edu.au
Mon May 9 14:38:48 CEST 2011
On 9/05/2011 5:23 PM, toby10222224 wrote:
> 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.
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