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

From: Stefan Kesselheim
Subject: Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat
Date: Wed, 15 Jan 2014 16:33:22 +0100

Dear Salvador,

On Jan 15, 2014, at 4:11 PM, Salvador H-V <address@hidden> wrote:

> And now the temperature is fluctuating around 1.6$$... I had to use a very 
> high value of K to keep the particle's center distance around 1.0.

OK. This means you script is not terribly buggy :-).

> So, I have to think more carefully what Stefan said: "Thermalization of 
> rotational degrees of freedom is entirely different in Langevin than what 
> happens when combining rigid bodies with DPD (this so far probably nobody has 
> done)." 

Let me ask you briefly one thing: Did you use rigid body dynamics with virtual 
sites or did you use the bond length constraint thing. The second should be a 
RATTLE or SHAKE implementation. I'm not exactly sure how it works and I'm not 
sure if it works or anyone has tried  it. Anyone?


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