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

[Limbach, Hans Joerg, LAUSANNE, NRC-FS]

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.

Greetings,
Hanjo

> -----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
> 
> -----BEGIN PGP SIGNED MESSAGE-----
> 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
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.4.2 (GNU/Linux)
> Comment: Using GnuPG with SUSE - http://enigmail.mozdev.org
> 
> iD8DBQFGwH8BtQ3riQ3oo/oRAzy1AKCRsvzCCg5F/V0y/LGw5IJkJasEyACfZQJx
> 60ksXDT+qUxCJ840CJ668pI=
> =xxJq
> -----END PGP SIGNATURE-----
> 
> _______________________________________________
> ESPResSo-devel mailing list
> address@hidden
> https://fias.uni-frankfurt.de/mailman/listinfo/espresso-devel
>