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RE: [ESPResSo-devel] Nsquare cellsystem and folded positions

From: Limbach, Hans Joerg, LAUSANNE, NRC-FS
Subject: RE: [ESPResSo-devel] Nsquare cellsystem and folded positions
Date: Tue, 14 Aug 2007 08:48:06 +0200

Hi all,

So at least sleeping sometimes helps.
I mixed something up yesterday. So Olaf is right. Sorry Olaf. I guess why the 
discrepancies are their in the implementation is that the nsquare algorithm for 
periodic systems is realized by the domain decomposition scheme with 
max_num_cells = 1. As far as I remember the nsquare cellsystem has only been 
used for finite charged systems. The system then resides in a hollow sphere, 
the box is at least 3 times as big as the sphere diameter and the maximal 
interaction range is the sphere diameter.


> -----Original Message-----
> From: address@hidden 
> [mailto:address@hidden On 
> Behalf Of Olaf Lenz
> Sent: lundi, 13. août 2007 17:56
> To: ESPResSo developers' mailing list
> Subject: Re: [ESPResSo-devel] Nsquare cellsystem and folded positions
> Hash: RIPEMD160
> Hi!
> Axel Arnold wrote:
> > Well, that is true at the moment, but actually, the call 
> interface for 
> > lj and for the add_nonbonded_pairforce are quite similar. 
> So, one can 
> > just replace things. We (aka Olaf :-) ) could do it 
> together with introducing the folding.
> That was indeed what I had in mind.
> Olaf
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