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


From: Ulf Schiller
Subject: Re: [ESPResSo-users] Sistematically decreasing of Temperature with DPD thermostat
Date: Wed, 15 Jan 2014 08:06:07 +0100
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On 01/14/2014 10:17 PM, Georg Rempfer wrote:
Hello Salvador,

you might be experiencing the flying ice cube phenomenon
(http://en.wikipedia.org/wiki/Flying_ice_cube).

I do not know the implementation of the DPD thermostat in Espresso very
well though and may be wrong.

Hi,

The flying ice cube typically occurs with thermostats that rescale velocities (see Huenenberger 2005, Adv. Poly. Sci. 173, 105-149). Therefore it would not be my first guess for DPD which conserves momentum.

I suspect that the issue is related to the dimensionality of the system as the transport coefficients may depend on that. Maybe it's worth revisiting DPD in 2D.

Best wishes,
Ulf

--
Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum J├╝lich, Germany          Fax:     +49 2461 61-3180

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