Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?

[Christoph Junghans]

Am 19.07.2010 10:51, schrieb Jacob Kirkensgaard:
> Hi Christoph
>
> A while ago you wrote this in reply to Marek:
>
> > > One way is probably to use DPD thermostat together with tabulated DPD
> > > potential/force but this is
> > > a little bit uncomfortable solution.
> > And slow....
>
> He then did a quick fix and modified the soft-shere header to do standard 
> Groot-Warren like DPD. I just did a quick test of both tabulated and this 
> soft-sphere implementation and there is no speed difference - did you only mean 
> slow compared to a 'real' implementation of the DPD setup or am I missing 
> something, should the soft-sphere approach be quicker than the tabulated...?
Good to know, ao I was wrong. The idea was that memory access (tabulated 
interactions) are not as fast as calculating Lennard-Jones.
But this can be platform- and compiler- dependent...

Cheers,

Christoph

PS: If the DPD stuff is now working, please send us the patch...
> Cheers,
> Jacob

--
Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
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D 55021 Mainz, Germany

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