[gmx-users] carbohydrate parameters

hugo verli hugo at acd.ufrj.br
Fri Mar 5 15:19:00 CET 2004

Hi, Katherine,

I've been used PRODRG to simulate heparin, because there is no
parameterization for sulfated polysaccharides until I now. The results for a
deecasaccharide in a 3.0 ns simulation were very close to NMR data. The
charges were obtained from ab-initio calculations. These data are better
described in Verli & Guimarães, Carbohydrate Research 339 (2004) 281-290.

Hugo Verli.

> On behalf of Katherine Cox:
> ----------------------------
> Hi
> I was wondering if there is forcefield out there for GROMOS97 with
> carbohydrate parameters. I know GROMOS86 doesn't vary that much from
> GROMOS97 for the carbohydrate forcefield but GROMOS97 is better for
> lipids.
> Thanks
> Katherine
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