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

[Axel Arnold]

Hi!

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.

Cheers,
Axel

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.
>
> Best,
> Ulf


--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
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Tel: +49 711 685 67609