[gmx-users] Non-neutral system

[Carsten Kutzner]

Hi,

technically, you can use PME with charged systems in Gromacs. However,
if the charges in your system are distributed inhomogeneously (as, e.g.
in a water/membrane system), you will get artefacts, as described in

http://www.mpibpc.mpg.de/14063977/Hub_2014_JCTC.pdf

Best,
  Carsten


On 23 Apr 2014, at 12:58, Ali Alizadeh <ali.alizadehmojarad at gmail.com> wrote:

> Dear All users,
> 
> I want to simulate a non-neutral system including cations with gromacs. It
> can be possible?
> 
> I want to use Ewald summation for long for calculating range range
> interactions.
> 
> I see in Error page of gromacs:
> 
> Note for PME users: It is possible to use a uniform neutralizing
> background charge in PME to compensate for a system with a net
> background charge. There is probably nothing wrong with this in
> principle, because the uniform charge will not perturb the dynamics.
> 
> ----------------
> 
> It means I can not use Ewlad for charged systems?
> 
> Besides, I can not realize that how neutralization can be done by
> uniform neutralizing background charge. Which part of gromacs do it?
> 
> 
> -- 
> Sincerely
> 
> Ali Alizadeh
> -- 
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