[gmx-users] ion flux counter

Kutzner, Carsten ckutzne at gwdg.de
Thu Sep 26 16:35:27 CEST 2019

> 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.


> 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

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