[AMBER] Hybridization Question

From: Sasha Perkins <slperks49.gmail.com>
Date: Fri, 2 Dec 2011 19:48:09 -0500


I was wondering if there is any way to add an atom type with an sp3d2
hybridization using the addAtomTypes command in tleap. I have created and
loaded a frcmod file for my molecule. Additionally, I will be using the
gaff force field. I tried addAtomTypes { {"p7" "P" "sp3d2" } } and I get
the following message: atom type p7 - unknown hybridization sp3d2.

Any helpful information is greatly appreciated!

Thanks in advance,

AMBER mailing list
Received on Fri Dec 02 2011 - 17:00:03 PST
Custom Search