AMBER Archive (2004)

Subject: Re: AMBER: Atomic charges in Lactose

From: Karl N. Kirschner (crux5_11_at_yahoo.com)
Date: Wed Aug 11 2004 - 07:47:46 CDT

Hi,
  The partial charges for glucose and galactose are in the
Glycam_04.prep file. You will need to build the lactose residue. This
is easily done in leap using the command
x = sequence {OME 4GA 1LB}
This will give you b-D-Gal-(1-->4)-methyl-a-D-Glc. As of now, we do not
have an ensemble charge set for an R-OH, but you can approximate fairly
easily.

Cheers,
Karl

On Tue, 2004-08-10 at 20:23, Johnson Agbo wrote:
> Dear All;
> Can anybody direct me to where I can get the atomic charges for use in
> the Glycam_04 force field. I am specifically looking for the atomic
> charges in Lactose (Glucose + Galactose). I tried the Glycam_04.prep
> file but I could not find anything.
> Thanks. 

-- 
---------------------------------
Karl Nicholas Kirschner, Ph.D.
Assistant Professor of Chemistry
Hamilton College, NY 13323
---------------------------------

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu