Hi Pengfei,
I was thinking here, and I began to doubt what made so far in this case.
I guess my first question should have acid: you can enter the term C4
the ion model is not connected 04/06/12-LJ for a system that has the active
site
a metallic center type (Fe (III) -M (II)?
Was studying the model again in A20 tutorial and it seems to me only
One can add the term C4 to active sites with only one type of metal.
It concludes that correct?
Best regards,
Marcelo
Marcelo Andrade Chagas, MSc
(PhD student)
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
*
http://lqcmm.qui.ufmg.br/
Departamento de Química da Universidade Federal de Minas Gerais - UFMG
Tel:(31)3409-5776
2015-10-22 12:36 GMT-02:00 Pengfei Li <ambermailpengfei.gmail.com>:
> Hi Marcelo,
>
> What residues coordinate to the Fe(III) and Zn(II) ions?
>
> Best,
> Pengfei
>
> > On Oct 22, 2015, at 10:34 AM, Marcelo Andrade Chagas <
> andrade.mchagas.gmail.com> wrote:
> >
> > Dear AMBER of the list,
> >
> > How to use unbound ion model described in the tutorial:
> >
> > 12-6-4 LJ-type nonbonded model in the AMBER,
> >
> > to systems like proteins Fe(III)-M(II) ...M=Zn(II)?
> >
> > Best regards,
> >
> > Marcelo
> >
> > Marcelo Andrade Chagas, MSc
> > (PhD student)
> > Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
> > * http://lqcmm.qui.ufmg.br/
> > Departamento de Química da Universidade Federal de Minas Gerais - UFMG
> > Tel:(31)3409-5776
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Thu Oct 22 2015 - 12:30:03 PDT
