[gmx-users] ion flux counter

[Harutyun Sahakyan]

Hi Carsten,
Thank you for replying,
Is it possible to set CompEL for a non-double channel system? Without
rising ions disbalance, just for counting. I could use a piece of CompEL
code to modify it for ion flux counting, maybe you have any suggestions?

Harut

On Thu, Sep 26, 2019 at 6:36 PM Kutzner, Carsten <ckutzne at gwdg.de> wrote:

>
>
> > Am 26.09.2019 um 16:24 schrieb Harutyun Sahakyan <sahakyanhk at gmail.com>:
> >
> > Dear Gromacs users,
> >
> > Computational electrophysiology protocol has some analyzing tools
> allowing
> > to count ion flux etc. I have used an external electric field to simulate
> > the process of ion permissions through a membrane channel. How can I
> count
> > ion flux, conductivity or something like that?
> If you are not using CompEL, which counts ion permeations on the fly,
> I guess you have to write your own analysis scripts operating on the
> trajectory.
>
> Carsten
>
>
> >
> > Best wishes,
> > Harutyun Sahakyan
> > Senior Assistant at Laboratory of
> > Computational Modeling of Biological Processes,
> > Institute of Molecular Biology, NAS, Armenia, Yerevan
> > Tel: +374 93 323990
> > h_sahakyan at mb.sci.am
> > --
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> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
>
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-- 
Harutyun Sahakyan
Senior Assistant at Laboratory of
Computational Modeling of Biological Processes,
Institute of Molecular Biology, NAS, Armenia, Yerevan
Tel: +374 93 323990
h_sahakyan at mb.sci.am