Print

Print


Dear Xiaocong Wang,

Thank you very much for the reply and also for the information on upcoming
developments in the force field.

Best regards,
Anjai

On Mon, Aug 1, 2016 at 8:52 PM, Xiaocong Wang <[log in to unmask]> wrote:

> Dear Anjai,
>
>
> We have valence and vdW parameters Mannuronic acid, but we don't currently
> have ensemble-averaged charges for it.  That's why we did have it in the
> latest GLYCAM force field.  My suggestion is calculating Mannuronic acid's
> ensemble-averaged charges by following instructions in GLYCAM06 paper.
>
>
> We are working on our automated ensemble-averaged charge calculation
> tool.  Please come back and check our website soon.
>
>
> Best,
>
>
> Xiao
>
>
> Xiaocong Wang
> Complex Carbohydrate Research Center
> The University of Georgia
> 315 Riverbend Road,
> Athens, GA, 30602
> Tel: (706) 254-7958
> E-mail: [log in to unmask]
> ------------------------------
> *From:* Users of GLYCAM & GLYCAM-Web <[log in to unmask]> on
> behalf of Anjaiah Nalaparaju <[log in to unmask]>
> *Sent:* Monday, August 1, 2016 5:28:24 AM
> *To:* [log in to unmask]
> *Subject:* GLYCAM parameters for Mannuronic acid !
>
> Dear GLYCAM developers,
>
> I would like to know if there is any standard protocol to follow if I want
> to simulate (MD) a oligosaccharide system whose monosaccharide units are
> not from the residues defined under GLYCAM forcefield (Specifically,
> Mannuronic acid ). I have checked all the residue types and I think up to
> the current GLYCAM forcefield version acidic form residue for Mannose(Man)
> is not there.
>
> I appreciate any suggestions and help.
>
> Thanks in advance for your time.
> Best regards,
> Anjai
>