Re: [gmx-users] freeze the carbonyl carbon atoms

2011-05-09 Thread Mark Abraham
On 9/05/2011 5:23 PM, toby1024 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 su

Re: [gmx-users] freeze the carbonyl carbon atoms

2011-05-09 Thread Justin A. Lemkul
toby1024 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