[gmx-users] Computational Electrophysiology: how about implicit solvent?

[Kutzner, Carsten]

Hi Henry,

> On 18 Oct 2016, at 14:45, Vries, de, H.W. <h.w.de.vries.6 at student.rug.nl> wrote:
> 
> Dear all,
> 
> 
> In the newest versions of GROMACS the computational electrophysiology
> method (CompEL) is implemented through the swapping of solvent molecules
> with ions, thus providing a constant transmembrane potential.
> 
> However, I am currently employing an implicit solvent model.
> 
> My question therefore is; is there still a way to implement this charge
> imbalance protocol if there are no solvent molecules present? - The answer
> might of course be a no-brainer(read: 'no'), but I was wondering whether
> there is a workaround for this.
as it is implemented right now, it won't work without solvent.
You will need the positions of two molecules that you can exchange.
But probably you could modify the code to do what you want.
 
Carsten

> 
> 
> Thanks for your time!
> 
> Best,
> 
> Henry de Vries
> 
> -- 
> Henry de Vries
> Student Topmaster Nanoscience, ZIAM, Rijksuniversiteit Groningen
> office: X5113.0129
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