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[lammps-users] Therm/cond - molecules
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[lammps-users] Therm/cond - molecules


From: Romain Perriot <rperriot@...824...>
Date: Thu, 10 May 2018 10:54:57 -0600

Hi,

 

Is it possible for the fix therm/cond command to exchange KE between moelcules rather than atoms?

I’m trying to measure the thermal conductivity of a molecular crystal via rNEMD.

 

Thanks,

Romain


---------------------------------------------------------------------------------- 

Romain Perriot

Theoretical Division T-1

Los Alamos National Laboratory

Los Alamos, NM 87544