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Re: [lammps-users] fix temp/rescale
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Re: [lammps-users] fix temp/rescale


From: Zohreh Ahadi <zohreh.ahadi@...24...>
Date: Sat, 12 May 2018 11:24:02 +0430

Dear axel.
Hi,

Thanks,I do try it. I have MoS2 nanotube which filled by water( Tip4/2005 without shake). I want to explore the change of phase of water in order to confinement.
so, I would like to estimate the temperature one cold or hot region mos2 nanotube which filled by water. So I used compute temp/region, (according the manual I should use fix temp/rescale or fix langevin for it. I know that this thermostat is not real for my simulation , what can I choose instead this till able to use compute temp/region? I test the fix NVT, fix NPT, and I didnot reach to the desired temperature)

 Is it necessary I use fix nve for water which is inside of nanotube for time integeration?

Thanks
Zohreh
 

On Sat, May 12, 2018 at 3:20 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Fri, May 11, 2018 at 3:12 PM, Zohreh Ahadi <zohreh.ahadi@...24...> wrote:
Dear all
Hi

Thanks for your attention. my question is amout of Tstart and Tstop in (temperature units):
 "fix ID group-ID temp/rescale N Tstart Tstop window fraction"
In example of manual I saw that
fix 3 flow temp/rescale 100 1.0 1.1 0.02 0.5
when I want to  reach 300 K temperature  for one region is it false?
fix 3 flow temp/rescale 1 300.0 300.0 0.02 0.5
what I should replace instead of 300K?

​why don't you try it out, perhaps with a very simple example, and figure out how the command works and whether you get the desired result.
please note, that fix temp/rescale is not recommended for any production simulation.

axel.



 
sorry for simple question.
Thanks


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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.