Dear Lammps users,
I am simulating SPC/E water and calculating the temperature distribution using compute temp/profile command with the keyword “out bin”.
The fix shake constrain is also applied.
Does using the fix shake prevent the compute temp/profile to calculate the water temperature correctly (in terms of counting the degrees of freedom)?
Best regards,
Fahim
Dear Lammps users,
I am simulating SPC/E water and calculating the temperature distribution
using compute temp/profile command with the keyword "out bin".
The fix shake constrain is also applied.
Does using the fix shake prevent the compute temp/profile to calculate the
water temperature correctly (in terms of counting the degrees of freedom)?
well, what is it that you observe? and what is it that makes you ask
this question?
axel.
Well, the water I am simulating is confined between two planar Graphene sheets and subjected to an external gravity force.
The Graphene sheets are thermostated at 300K. Basically the water should settle at a temperature higher than 300K but using temp/profile I see the water temperature settles around say 205K.
Well, the water I am simulating is confined between two planar Graphene
sheets and subjected to an external gravity force.
gravity? for a molecular scale system?? are you simulating conditions
near a black hole?
The Graphene sheets are thermostated at 300K. Basically the water should
settle at a temperature higher than 300K but using temp/profile I see the
water temperature settles around say 205K.
well, then i suggest you read the documentation for compute
temp/profile again and pay attention to any special notes in reference
to constraints and the settings you are using.
axel.
Applying a constant acceleration to each fluid atoms is equivalent to a pressure gradient along the fluid pore and used for simulating a standard Poiseuille flow system:
https://journals.aps.org/pre/abstract/10.1103/PhysRevE.52.1627
I read the documentation, but am not sure if I got it preciesly and question here in case I can be advised.
the documentation is very clear about your case and there is even a
special note explaining it.
so please read it again.
axel.
My underestanding is that the temperature is wrongly calculated in this way.
Is it clear how many DOFs are removed by shake algorithm, so that we can fix the problem by compute/modify?