[gmx-users] Sugar atom types

[Anton Feenstra]

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.

> 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.

G43a1 is the official Gromos96 forcefield.



-- 
Groetjes,

Anton
  ________ ____________________________________________________________
|        | Anton Feenstra                                             |
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