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

[Phuong Tran]

Thank you, Carsten.
It’s good to confirm that.
Phuong

> On Jul 2, 2019, at 2:15 AM, Kutzner, Carsten <ckutzne at gwdg.de> wrote:
> 
> 
> 
>> 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
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