It might be sufficient to choose parameters by analogy with the
chemistry of existing ones in the force field or literature. If not, you
might be forced to derive your own parameters following the methods
described in the paper. It doesn't seem like anyone has parameterized
that molecule by name, tho there are plenty of hits since the color of
diethyltoluenediamine happens to be amber.
I wonder if this would work:
http://www.ub.edu/cbdd/?q=content/parametrize-new-ligands-amber-and-charmm
Bill
On 2/22/17 2:30 PM, Statics Eng wrote:
> Hi
> I have one question about Amber force field parameter.
> I need:
> CA-N3
> CA-CA-N3
> CA-N3-H
> CA-CA-N3-H
> CA-CA-CA-N3
> (in diethyltoluenediamine structure) but I cannot find these
> bond/angle/dihedral and improper parameter of this force field in reference
> paper of Cornell.
> I am wondering if anyone can help me.
> Thanks
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Received on Wed Feb 22 2017 - 15:00:04 PST
