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Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD t

From: Axel Arnold
Subject: Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat
Date: Wed, 15 Jan 2014 21:23:22 +0100
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As far as I understand, RATTLE checks for convergence really that the constraints are fulfilled by Euclidean distance, so that would still work with constraining to a plane.

However, DPD and RATTLE are probably a problem. At best you loose the moment conservation, but RATTLE will eat up most of the kicks into the dumpbells main axis to maintain the geometry. So you basically loose the fluctuating part, while the drag part is nearly unchanged. So, should give you very low temperatures.

Note that with Langevin that works, you just have less degrees of freedom corresponding to the constrained dofs.


On 15.01.14 18:17, Ulf Schiller wrote:
On 01/15/2014 05:06 PM, Salvador H-V wrote:
As I previously asked Stefan, this means that using rigid bonds or even
harmonic bonds in a 2Dimensional system is not the right thing to do?

I second Stefan, there is no fundamental problem with that. The question is whether the implemented algorithms interact correctly.


JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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