fix temp/rescale

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?

sorry for simple question.

Thanks

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.

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

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.​