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 - 08:00:02 PDT
