pett at cgl.ucsf.edu
Tue Sep 2 13:23:27 PDT 2008
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?
> Barb Truitt
> PS - I receive the Chimera list emails, but my outgoing email address
> apparently doesn't match the one that I used to sign up for the list.
> Is there a way to fix that?
All the Chimera mailing lists are managed using Mailman software.
Managing your subscription is described here:
7.3 How do I change my subscription address?
UCSF Computer Graphics Lab
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