I should have mentioned antechamber, per Adrian; see
http://ambermd.org/tutorials/basic/tutorial4b/
Might be better than reasoning by analogy.
Bill
On 2/22/17 2:58 PM, Bill Ross wrote:
> 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
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 22 2017 - 15:30:03 PST
