Hi Pengfei,
I was now studying the tutorial model
and found that these .frcmod files are included in the model SPC/E.
My case here is to TIP3P
So after loading the files as shown below the next step
is to give the command to insert the term C4?
Best regards,
Marcelo
Teste
MASS
Zn2+ 65.370
BOND
ANGLE
DIHE
IMPROPER
NONB
Zn2+ 1.454 0.02639002
Teste
MASS
Fe3+ 55.840
BOND
ANGLE
DIHE
IMPROPER
NONB
Zn2+ 1.443 0.02387506
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 - 10:00:03 PDT
