On Aug 29, 2008, at 8:11 AM, Barb Truitt wrote:
I am trying to assign charges to a compound that contains a sulfone
group. The charge assignment depends upon how I name the atoms. The
atom assignment for the oxygens that are part of the sulfone group
and the sulfur itself vary depending upon how they are named. How
should I name them so that they are handled correctly?
The charges shouldn't depend on the names unless the element types are being deduced from the names and that deduction goes wrong, which can happen with some badly formatted PDB files. Can you provide example files where the sulfone charge assignment is going wrong?
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