Sorry, it is listed as "c-c2". Nonetheless, it is curious that
antechamber took "c2-c2"
fp
---------- Forwarded message ----------
From: Francesco Pietra <chiendarret.gmail.com>
Date: Sun, Jul 29, 2012 at 4:31 PM
Subject: GAFF c2-c data lacking?
To: AMBER Mailing List <amber.ambermd.org>
Hello:
Having to do with a protein entailing a -CO-CH=CH- moiety, I was
looking for GAFF c2-c bond type
for the single CO-CH between the carbonyl carbon and the olefinic
carbon. It is lacking from the list.
I don't want to use GAFF directly, rather taking data from it to
transfer to leaprc.ff12SB for analogy.
In my hands, antechamber in Ambertools12 - from a test, simplified
structure - assigns c2 type to this
carbonyl carbon. Is there any support to what appears to me to be a
bold assumption?
Thanks
francesco pietra
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Received on Sun Jul 29 2012 - 08:30:02 PDT
