[AMBER] chiral Sulfur atom

From: Yun Shi <yunshi09.gmail.com>
Date: Fri, 15 Jun 2012 15:30:00 -0700

Hello everyone,

I have some sulfonium molecules with a chiral tetrahedral sulfur atom.
Interestingly, the RESP charge calculated for this positive sulfur atom is
only around 0.1.

I also wonder how to set atom types for this sulfur from ff99SB. Would the
configuration flip if I am using ff99SB parameters for disulfide sulfur
atom?

Thanks for any suggestion,
Yun


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Sulf.png
(image/png attachment: Sulf.png)

Received on Fri Jun 15 2012 - 16:00:03 PDT
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