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

From: Limbach, Hans Joerg, LAUSANNE, Food Materials
Subject: Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?
Date: Mon, 29 Mar 2010 13:10:01 +0200

 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,

> -----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
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