From: Cristina Dezi <>
Date: Thu 30 Mar 2000 10:06:56 +0200

I'm trying to calculate charge (using RESP) for cation Mg which
coordinates the three phosphatus of ATP, two residues, one water
molecule. For ATP, I started with a truncated system (just a methyl
triphosphate) and now I'm considering the whole ATP using the charge
previously calculated for the phosphate group as constraint in
But I obtain abnormal charges on the sugar moiety (ex: +4 on C3'). As I
read in the paper about the development of AMBER force field that the
authors didn't use the whole ATP, I asked myself if there is a problem
with the whole molecule.

Thank everyone in advance

Cristina Dezi
Received on Thu Mar 30 2000 - 00:06:56 PST
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