Hi,
correcting the last row Zn (II) to Fe (III)
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
Fe3+ 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 14:34 GMT-02:00 Marcelo Andrade Chagas <andrade.mchagas.gmail.com
>:
> 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
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
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Received on Thu Oct 22 2015 - 10:00:04 PDT
