[gmx-users] (no subject)

[cesteban at unsl.edu.ar]

Hi all
We are sorry to bother you on perhaps a simple question, but elusive to us.
> We want to run a MD simulation of three units of chitosan (B(1-4)GlcN).
> We are using Gromacs ffG53A6 force field and we can not find in the
> corresponding library the charges corresponding to the NH2 group in
> that type of molecule.
> Our question is if it is O.K. to use the charges of the NH2 group
> that appears for aminoacids.
> The question also involves keeping the glucose (GLCB) charges as it is
> in the library.
> We thank you very much for your help
> cordially
Carmen