LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] fix temp/rescale
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] fix temp/rescale


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 12 May 2018 08:28:47 -0400



On Sat, May 12, 2018 at 2:54 AM, Zohreh Ahadi <zohreh.ahadi@...36.....24...> wrote:
Dear axel.
Hi,

Thanks,I do try it. I have MoS2 nanotube which filled by water( Tip4/2005 without shake).

​TIP4P/2005 is a rigid water model. either you *have* to use SHAKE (or RATTLE) or you don't have TIP4P/2005.​
 
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?

​this is all too confusing and i am not able to make sense of what you are saying and asking here.
as mentioned before, make tests with simpler setups and figure out how things work.
it will be much easier to explain and provide help about such simplified setups, even if they are not pertinent to your research.
you do need to have a better understanding of what your choices mean, and how you set up your simulation, before it is worth trying to start as complex a setup as you are after.

axel.​

 

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


------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
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.




--
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.