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From: | Jakub Krajniak |
Subject: | Re: [ESPResSo-users] Grand canonical thermostat |
Date: | Fri, 27 Feb 2015 09:26:13 +0100 |
User-agent: | Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.4.0 |
off-topic On 27.02.2015 07:02, Axel Arnold wrote: (...)
Note also that you need to be careful when adding particles so often. The Langevin thermostat needs a while to establish the desired temperature, namely roughly 1/gamma/dt time steps. So, for gamma=1 and dt=0.01 you need about 100 steps to “heal” the overall temperature. You can accelerate that by increasing gamma, however, also the product of gamma and dt can’t be too large. 20 time steps is already critical, and 10 time steps is from my experience not enough to get the temperature correct.
I'm sorry for off-topic but that sounds very interesting. So it is possible to calculate how fast Langevin thermostat will bring system to desired temperature? Do you know any reference about that?
Best regards, Jakub -- Jakub Krajniak KU Leuven, Dept. Computer Science Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
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