[gmx-users] Sugar atom types

Lieven Buts lieven at ultr.vub.ac.be
Fri Jun 14 16:02:10 CEST 2002

Anton Feenstra wrote:
> Lieven Buts wrote:
> > I also notice that in ffgmx.rtp, glucose is defined using
> > CS1 and CS2 atoms for the carbon atoms, whereas in ffg43a1 force field,
> > it is defined using CH1 and CH2 atom types.
> Atom type names between the gmx and g43a1 forcefields are not
> comparable. They are defined separately with different names
> for each separate forcefield.

I suspected as much.

> > Does anyone know the exact origin of the gmx and G43a1 parameters
> > for carbohydrates, the differences between them and the relevance
> > of the modifications in the above-mentioned articles to them?
> 'gmx' is basically a Gromos87 clone, with some minor modifications.

Do these modifications affect carbohydrates, and are the modifications
suggested in the 1995 articles included?

> G43a1 is the official Gromos96 forcefield.

In which case Spieser et al. claim they can improve the
carbohydrate parametrization.

Lieven Buts
Vrije Univeristeit Brussel

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