How the NVT thermostat can use on special dimensions

Dear lammps-users

I am looking at a paper about sound wave propagation with Molecular Dynamics Simulations. The name of the paper is “Molecular Dynamics Simulations of Sound Wave Propagation in a Gas and Thermo-Acoustic Effects on a Carbon Nanotube”(Md Ayub, Anthony C. Zander, Carl Q. Howard,David M. Huang and Benjamin S. Cazzolato). The authors use lammps to simulate this process. And I cannot understand a sentence, described the NVT thermostat. The sentence is “ A Nose–Hover thermostat (NVT) was coupled loosely with the system in directions perpendicular (x and y) to the propagating wave to control the increasing temperature”. The description of the NVT thermostat in the lammps manual does not mention that a NVT thermostat can be implemented on a special dimension. Tell me how I can do same as the authors in that paper. Thanks for your help!

2016-07-28 8:45 GMT+02:00 武侠 <[email protected]...>:

Dear lammps-users

I am looking at a paper about sound wave propagation with Molecular
Dynamics Simulations. The name of the paper is “Molecular Dynamics
Simulations of Sound Wave Propagation in a Gas and Thermo-Acoustic Effects
on a Carbon Nanotube”(Md Ayub, Anthony C. Zander, Carl Q. Howard,David M.
Huang and Benjamin S. Cazzolato). The authors use lammps to simulate this
process. And I cannot understand a sentence, described the NVT thermostat.
The sentence is “ A Nose–Hover thermostat (NVT) was coupled loosely with
the system in directions perpendicular (x and y) to the propagating wave to
control the increasing temperature”. The description of the NVT thermostat
in the lammps manual does not mention that a NVT thermostat can be
implemented on a special dimension. Tell me how I can do same as the
authors in that paper. Thanks for your help!

You should look into the fix_modify command, and compute temp/partial.

Kristof

Dear lammps-users

I am looking at a paper about sound wave propagation with Molecular Dynamics
Simulations. The name of the paper is “Molecular Dynamics Simulations of
Sound Wave Propagation in a Gas and Thermo-Acoustic Effects on a Carbon
Nanotube”(Md Ayub, Anthony C. Zander, Carl Q. Howard,David M. Huang and
Benjamin S. Cazzolato). The authors use lammps to simulate this process. And
I cannot understand a sentence, described the NVT thermostat. The sentence
is “ A Nose–Hover thermostat (NVT) was coupled loosely with the system in
directions perpendicular (x and y) to the propagating wave to control the
increasing temperature”. The description of the NVT thermostat in the lammps
manual does not mention that a NVT thermostat can be implemented on a
special dimension. Tell me how I can do same as the authors in that paper.

this is called "removing a temperature bias" in LAMMPS. please see
http://lammps.sandia.gov/doc/Section_howto.html#howto-16
for some general remarks and the documentation of the individual
commands for the details.

axel.