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Re: [lammps-users] Per atom temperature
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Re: [lammps-users] Per atom temperature

From: Nader Ameli <nader.mechanic@...24...>
Date: Tue, 15 Aug 2017 14:59:56 +0430

Dear Ramaswami,
Many thanks for your point. I have read from Axel that "temperature" is not a well parameter for a small group of atoms, and it is better we use an average temperature for our system (by "compute temp" or "thermo_style temp" commands). However, I have seen in the recent articles that researchers present temperature distribution (an example is attached). 
I got kinetic energy of my system (either per atom and total system); nevertheless, I would like to obtain its temperature distribution.
Stefan kindly recommended that I divided out the appropriate DOF per atoms. What is your idea about this? How can I use this if a couple of my particles are fixed and the rest of them are free in movement?
I look forward to receiving your hints.


Attachment: Saeed Zare Chavoshi and Xichun Luo- RSC Advances- 2016.JPG
Description: JPEG image