Dear Shubhadip Das,
> I have some query regarding atom type for Sulfur and Oxygen in case
> of Benzene sulfonate (PhSO3- Na+) in AMBER 99SB.
If you keep the (unique) van der Waals parameters available in
Amber99SB for thiols/sulfurs, I would not create a new atom type (i.e.
I would use "S"); if you compute new van der Waals parameters for this
sulfonate S atom I would create a new atom type.
regards, Francois
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Received on Fri Jan 18 2013 - 01:00:03 PST
