Amber users:
I am using Amber11 and AmberTools 1.5.
I am trying to parameterize "Diazirine" ring, where there are two double
bonded nitrogens in the three-membered ring. Among the gaff atom types
there seems no such atom type defined. The most closest atom type seems
"cu" of "Cyclopropene" (cx-cu=cu), double bonded carbons in the
three-membered ring.
Does anyone help me how to define new gaff atom types for "diazirine" ring
(cx-nx=nx)?
Thanks for your help.
_________
inhee park
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Received on Tue Jun 18 2013 - 13:00:02 PDT
