I guess developers should comment on that...
Best,
Matías
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[
http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
[
http://www.sirahff.com]
----- Mensaje original -----
De: "Mohammad Hassan Khatami" <MohammadHassan.Khatami.uoit.ca>
Para: "AMBER Mailing List" <amber.ambermd.org>
Enviados: Lunes, 8 de Julio 2019 10:25:22
Asunto: Re: [AMBER] Adding external forces to amber
So, is it safe to assume, AMBER is not able to do such a thing?
MH
> On Jul 6, 2019, at 3:47 PM, Mohammad Hassan Khatami <MohammadHassan.Khatami.uoit.ca> wrote:
>
> Dera Matias,
> Thanks for your reply.
> From what I have understood, the efx, efy, efz values are constant values (and not variables by the position) that produce uniform electric field.
> However, what I want is to apply a customized nonuniform electric field, which changes with position.
> I guess I have to edit some subroutines for this matter.
> Just wondering if I can modify the subroutine, and what files exactly?
> Best,
> Mohammad
>
>> On Jul 6, 2019, at 3:22 PM, Matias Machado <mmachado.pasteur.edu.uy> wrote:
>>
>> Dear Mohammad,
>>
>> Did you mean "electric field"?
>>
>> In which case, check for keywords efx, efy, efz, efn, efphase, effreq in the AMBER 2019 Reference Manual [http://ambermd.org/doc12/Amber19.pdf]
>>
>> Best,
>>
>> Matias
>>
>> ------------------------------------
>> PhD.
>> Researcher at Biomolecular Simulations Lab.
>> Institut Pasteur de Montevideo | Uruguay
>> [http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
>> [http://www.sirahff.com]
>>
>> ----- Mensaje original -----
>> De: "Mohammad Hassan Khatami" <MohammadHassan.Khatami.uoit.ca>
>> Para: "AMBER Mailing List" <amber.ambermd.org>
>> Enviados: Sábado, 6 de Julio 2019 10:59:49
>> Asunto: [AMBER] Adding external forces to amber
>>
>> Hello there,
>> I am a GROMACS user, and I am new to amber environment.
>> I am just wondering if it is possible to add external forces to AMBER? I know how to do it in GROMACS, but I want to know if it is possible in AMBER, too? Which file should I change for it?
>> Basically the force is an electric force, which is in homogeneous (not constant).
>> I searched a lot for it but did not find any clear answer.
>> Could you please help me with it?
>>
>> Best,
>> MH
>>
>>
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Received on Mon Jul 08 2019 - 13:30:02 PDT
