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From: | Axel Arnold |
Subject: | Re: [ESPResSo-users] Grand canonical thermostat |
Date: | Fri, 27 Feb 2015 10:33:34 +0100 |
Hi!
Well, of course that depends on how far you are off equilibrium. But what gamma (or gamma/m, if you have masses compiled in) tells you is the relaxation time of the resulting dynamics. That is, you can determine gamma from the decay constant of the velocity autocorrelation function. I don’t know any reference on that (nor on the Langevin thermostat, actually), but it is immediately obvious from the Langevin equation, which the Langevin thermostat approximates. As Peter already pointed out, that does not guarantee that the system has equilibrated yet, but before the velocity autocorrelation has decayed, there is no chance that the thermostat has equilibrated even a single degree of freedom. Best, Axel ------------------------------------------------
Dr. Axel Arnold ICP, Universität Stuttgart Allmandring 3 70569 Stuttgart, Germany Email: address@hidden Phone: +49 711 685 67609 |
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