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
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