Hey Amber,
I am working with a non-standard residue that has a positively charged
sulfonyl group:
O=S+=O (sulfur double bonded to two oxygens and a Carbon)
I
C
I used REDS to derive charge values for the nonstandard residue, but I am
not sure how to define this sulfur atom type. I have looked through other
atom types predefined by both Amber and this
website<
http://www.chem.cmu.edu/courses/09-560/docs/msi/ffbsim/B_AtomTypes.html#637103>
and
cannot seem to find anything to help me define this sulfur by analogy. I
would like to exhaust this method before trying to define my own atom
types, so if anyone has any advice on the matter I would be very grateful.
Thanks,
Chris Bryant
--
Chris Bryant
Biochemistry B.S.
Philosophy B.A.
Vice President, Alpha Chi Sigma
Case Western Reserve University 2013
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Received on Fri Mar 02 2012 - 09:30:02 PST
