On Mon, May 18, 2009, rebeca wrote:
> thanks for your answer. Actually, the system has only 264 rings, I donīt
> know why antechamber thinks that it has 8616. The number of atoms is 312.
> It is a carbon nanotube, consisting only in aromatic six member rings
> joined to each other.
I think, as you have discovered, that antechamber won't help much in
parameterizing this system. It is designed for drug-like molecules, and is
not set up to handle a system like this.
On the other hand, you have only a small number of atom types, and a by-hand
approach is certainly possible, depending on what you want to learn. Try a
Google search on "carbon nanotube force field" (or similar) to see what others
have done in this area.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 20 2009 - 17:22:28 PDT
