[gmx-users] freeze the carbonyl carbon atoms

toby10222224 toby10222224 at sina.com
Mon May 9 09:23:47 CEST 2011


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?

Any suggestions are appreciated!
Thank you in advance!


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