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

[Marek Maly]

Dear Hans,
I can try it as soon as I have little free time for it ...
If someone from the "DPD community" has time right now,
I would suggest to create all the necessary new DPD files just as the
small modifications of existing soft sphere interaction.

Best,

  Marek




Dne Mon, 29 Mar 2010 13:10:01 +0200 Limbach, Hans Joerg, LAUSANNE, Food  
Materials <address@hidden> napsal/-a:

>  Dear all,
>
> Yes, this is all my fault, as I only needed the DPD thermostat and not
> the rest of DPD for some NEMD simulations I think 6 years ago.
>
> Which is probably more confusing to some people is, that the DPD
> thermostat is implemented as a short range interaction potential (what
> it actually is, if you look at it more closely). This is why the typical
> short range interaction potential functions like
> add_interdpd_pair_force(p1, p2, ...) are there. There is nothing wrong
> with it (I hope ;-)).
>
> So, Marek, please take the little additional effort and follow the great
> instructions from Christoph to make this feature available to everybody!
> Espresso can't exist without this effort! Well, probably a bit pathetic
> in this wording, but it's not so far from the truth.
>
> With best regards,
> Hanjo
>
>
>
> > -----Original Message-----
> > From: address@hidden
> > [mailto:address@hidden On Behalf Of
> > Stefan Kesselheim
> > Sent: lundi, 29. mars 2010 11:07
> > To: address@hidden
> > Subject: Re: [ESPResSo] Implementation of full DPD algorithm
> > in Espresso ?
> >
> > Hello everybody,
> >
> > Am 29.03.2010 um 10:45 schrieb Christoph Junghans:
> >
> > > Am 27.03.2010 16:18, schrieb Marek Maly:
> > >> The soft conservative DPD force/potential is unfortunately not
> > >> implemented. Am I right ?
> > > You are right. I thought about implementing it one day...
> >
> > Then what is the inter_dpd featuer? In dpd.h there is a
> > function add_interdpd_pair_force(p1, p2, ...) in #ifdef INTER_DPD.
> >
> > The source code looks as if it was indeed the thermostat
> > implementation, but what is then add_dpd_thermo_pair_force(...)?
> >
> > Cheers
> > Stefan
> > _______________________________________________
> > ESPResSo mailing list
> > address@hidden
> > https://fias.uni-frankfurt.de/mailman/listinfo/espresso
>
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