Re: Ewald summation for sheared systems

[Jean-Noël Grad]

Hi,

ESPResSo currently doesn't support long-range solvers when Lees-Edwards 
boundary conditions are active.

I just found out about Wheeler et al. 2010 
(https://doi.org/10.1080/002689797170608), who show how Lees-Edwards 
boundary conditions of a cubic box is geometrically equivalent to 
periodic boundary conditions of a monoclinic box. They propose a 
relatively simple modification to the Ewald summation formula, which in 
later work was used to model sheared molten salts.

Maybe you will find their work helpful.

Best regards,
JN

On 8/18/24 12:50, Wolfschwenger Manuel wrote:
> Hello,
>
> my name is Manuel Wolfschwenger and I am a PhD student in Hall in Tirol 
> in Austria. I developed a simulation program for magnetic nanoparticles, 
> where I computed the long range interactions via Ewald summation. So far 
> I did equilibrium simulations where no shear flow was applied, but now I 
> want to change that and simulate systems in shear flow. I cannot find 
> really good literature where it is described how to modify the Ewald 
> summation to sheared systems. I was wondering how this is done in Espresso?
>
> I also use an error control algorithm for the Ewald sum, maybe you also 
> know how to adapt this one. My paper is attached where also the 
> algorithm is described.
>
> Hoped you could give me some hints.
>
> Kind regards
> Manuel Wolfschwenger