[lammps-users] LAMMPS - Carbon Nanotube

Hello users,

I am a new LAMMPS user working on thermal conductivity of nanotubes. I have few queries. I will be thankful to you if you can help me get through with these.

  1. I want to know in using real units in the code, what mass should i use for Carbon?? I mean can i use 12.0 amu with the command mass ?

  2. How to create and measure tempearture gradient in the structure??

  3. Are there any sample programs available for calculating thermal conductivity??


See the units doc page. 12 it is.
You can use the velocity ramp command to create
a temperature gradient. Likewise the compute temp/ramp
will measure the non-ramped portion of the thermal temp.