[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
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?
Cheers
Stefan
- [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Salvador H-V, 2014/01/14
- Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Ulf Schiller, 2014/01/15
- Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Salvador H-V, 2014/01/15
- Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Ulf Schiller, 2014/01/15
- Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Axel Arnold, 2014/01/15
- Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat, Ulf Schiller, 2014/01/15