Re: [ESPResSo-users] Grand canonical thermostat

[Jakub Krajniak]

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

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