On Tue, Jan 31, 2017, Anna Cebrian Prats wrote:
>
> I am trying to create the parameters of a pentadienyl radical. I can't
> find, which atom type defines the carbon radical, and the five carbons
> that
> participate in the pentadienyl with their corresponding hydrogen atoms.
There are no standard Amber parameters for radicals. But my initial
recommenation (my "hobby-horse" if you like) is to recommend people become
familiar with what others have done in the past. A Google search on
"pentiadienyl radical force field" shows lots of pretty promising hits.
You may decide that you want to do something better than this (e.g. by using
Amber's paramfit program), but the suggestion above should at least get you
started in the right direction.
....dac
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Received on Wed Feb 01 2017 - 05:30:04 PST
