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
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Received on Wed Aug 11 2004 - 13:53:00 PDT
