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[ESPResSo] Implementation of full DPD algorithm in Espresso ?

From: Marek Maly
Subject: [ESPResSo] Implementation of full DPD algorithm in Espresso ?
Date: Sat, 27 Mar 2010 16:18:49 +0100
User-agent: Opera Mail/10.10 (Win32)

Dear Espresso community,

It seems to me that in actual Espresso version is not implemented full DPD algorithm but just
DPD thermostat (pairwise RANDOM and DISSIPATIVE forces).

The soft conservative DPD force/potential is unfortunately not implemented. Am I right ?

Please see picture (red frame):

or any article about DPD simulation.

Considering commonly used reduced units, r_c=1 which simplify formulas in above picture.

If I am right I would like to know how to use/modify Espresso to be able to carry out full DPD
simulation (including DPD conservative force).

One way is probably to use DPD thermostat together with tabulated DPD potential/force but this is
a little bit uncomfortable solution.

The second way is to implement conservative DPD force/potential directly into Espresso code like Leonnard-Jones, Morse etc.

Espresso developers probably has no interest here ? but I can try it by my self (I have experience with C/C++ however I am pretty new in TCL). I can learn from implementations of the other potentials in Espresso but I would be grateful for some info, about the list of all files which I have to create or modify in order to implement successfully this new feature.

Maybe the easiest way could be also just proper redefinition of some of the already existing potential (Soft-sphere for example), just to prevent me from the problems with compilation of Espresso with new code files. But again I need to know all the files (.h,.c,.tcl) which I have to modify .

Thank you very much in advance for your help !

Best wishes,


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