[gmx-users] simulation of water gradient across membrane protein

[Kutzner, Carsten]

> On 2. Jul 2019, at 10:35, Phuong Tran <tranphuonguns at gmail.com> wrote:
> 
> Hi all,
> 
> I was wondering if I can use the computational electrophysiology package in
> Gromacs with the double membrane setup to simulate a system that has
> different numbers of waters in and out. This would need to use the grand
> canonical ensemble and the package is for ions only, and I don't know
> whether it can be applied/modified for water or not.
The CompEL protocol just controls the number of ions in each compartment,
but not the number of water molecules. 

Carsten

> Thank you,
> Phuong
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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