[MMTK] Amber charges for molecules

Berit Hinnemann Berit.Hinnemann@fysik.dtu.dk
Fri, 18 Jan 2002 09:40:32 +0100

Hi Konrad,

first of all, happy new year!

I would like to model molecules like NH3 or CH4, and also formamide and
N-methylacetamide. I guess for the latter one I could use the partial
charges from the terminations ACE and NME?

But more generally: Do you know where I can find the AMBER partial
charges for NH3 or possibly other small molecules? In an earlier email
you wrote that you took the group definitions of ACE and NME from the
Amber parameter and topology files, where did you get them from? I
looked at the Amber home page, but couldn't find them there.

Thanks a lot in advance,

Berit Hinnemann
Center for Atomic-Scale Materials Physics (CAMP)
Dept. of Physics, Technical University of Denmark
Building 307, DK-2800 Lyngby, Denmark 
Phone: +45 4525 3209, Fax: +45 4593 2399