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Re: [ESPResSo-users] Applying an External Field
From: |
Kai Szuttor |
Subject: |
Re: [ESPResSo-users] Applying an External Field |
Date: |
Wed, 16 Dec 2015 16:21:36 +0100 |
User-agent: |
Mutt/1.5.23 (2014-03-12) |
Hi again,
you can also have a look at the branch poiseuille_force on my github
fork of Espresso: https://github.com/KaiSzuttor/espresso/tree/poiseuille_force
Theres an implentation of a penetrable constraint
which interacts with particles depending on the distance.
Maybe thats what your looking for. All you have to do is to implement a
new interaction for your external field.
Cheers,
Kai Szuttor
On Wed, Dec 16, 2015 at 06:52:23AM -0600, Salvador H-V wrote:
> Hi,
> Thanks a lot for your answers.A
> I will take a look to the files and try to implement the external field.
> Kind regards
> Salvador
> On Wed, Dec 16, 2015 at 5:33 AM, Narges Nikoofard <address@hidden>
> wrote:
>
> Hi,
>
> One way is to add an external electric field to the constraints. This
> can be done by following the way that the external magnetic field is
> implemented in the source codes (search for ext_magn in the files).
>
> Then, one can make the external electric field to depend on the position
> of the particle. This means that you need an extra input (particle
> positions) to the functions.
>
> I have done this before for an external electric field which exists only
> inside a nanopore. The main changed files for espresso-3.2.0 are
> attached. You may need to change other source files as well to define an
> extra constraint.
>
> I hope this can be useful.
> Best regards,
> Narges Nikoofard
> On Tue, Dec 15, 2015 at 12:42 PM, Kai Szuttor <address@hidden>
> wrote:
>
> Hi,
>
> what you could do is to use a tabulated interaction potential and use
> penetrable wall constraints. Just an idea, maybe that helps.
>
> Cheers,
>
> Kai
> On Wed, Dec 09, 2015 at 10:27:16AM -0600, Salvador H-V wrote:
> >A A Dear All,
> >A A I want to simulate a two-dimensional colloidal system of
> particles
> >A A interacting through the Debye-HA 1/4ckel potential. But I am
> also
> >A A interested in applying an external field that mimics a
> substrate.
> >A A Each particle is subjected to A an external potential like
> this,
> >A A Uext(xi) = A strength of the external potential * A sin (
> constant * x(i)
> >A A )
> >A A If I understood well, I can not use the ext_force command
> neither the
> >A A tabulated potential.
> >A A I would really appreciate any suggestions for the
> implementation.A
> >A A At this moment I have only a very simple idea of setting
> integrate to 1
> >A A and then apply the external force in x-direction in each step.A
> >A A However , I think this is highly inefficient and makes the
> simulation runs
> >A A slowly A
> >A A A
> >A A Thanks in advance.
> >A A Salvador H-V
> >A A A
>
> --
> =o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o
>
> Dr. Salvador Herrera-Velarde
> Simulacion Computacional de Materia Condensada Blanda
> Sub-Direccion de Investigacion y Posgrado
> Instituto Tecnologico Superior de Xalapa (ITSX)
> SecciA^3n 5A Reserva Territorial s/n,A
> Col. Santa BA!rbara,A
> CP 91096
> Xalapa, Ver. Mexico
>
> =o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o
>
> Este correo ha sido editado para evitar el uso de acentos y guardar
> compatibilidad entre
> diferentes distribuciones
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