[lammps-users] LAMMPS - Carbon Nanotube

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1

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??

Thanks,
Ajit

2

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.

Steve