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

From: Marek Maly
Subject: Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?
Date: Mon, 29 Mar 2010 13:15:30 +0200
User-agent: Opera Mail/10.10 (Win32)

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.



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,

-----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(...)?

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