[gmx-users] question about Computational Electrophysiology

Carsten Kutzner ckutzne at gwdg.de
Sat Jul 5 20:12:15 CEST 2014

Dear Tom,

the functionality of the Computational Electrophysiology module
rests on exchanging ions from one compartment with water molecules from 
the other compartment, if the ion concentration deviates
from the specified value. 

Keeping (also) the number of water molecules constant in the compartments
would mean to take water molecules from one compartment and somehow
insert them into suitable spaces found in the other compartment.
This is not implemented (and also not straightforward to do, although
it could probably be done…)


On 04 Jul 2014, at 17:40, Tom <dnaafm at gmail.com> wrote:

> Dear GMX developers,
> The functionality of version of 5.0 about "Computational Electrophysiology"
> looks nice.
> Ions concentration can be maintaied to a fixed value.
> There are options for controlling ion concentration in each compartment.
> I am wondering if water (or solvent) concentration can be kept as
> a constant also?
> Thanks a lot for the help!
> Thoms
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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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