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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 11 May 2018 18:30:01 -0400

On Thu, May 10, 2018 at 12:54 PM, Romain Perriot <rperriot@...824...> wrote:



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

​if it is not mentioned in the documentation (and i assume you are asking because you looked at it and didn't see anything), then it is not available.
LAMMPS comes without a GUI but it is WYSITMIWYG (i.e. any supported feature is documented).

you may have to consider using an alternate approach to determine thermal conductivity.



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





Romain Perriot

Theoretical Division T-1

Los Alamos National Laboratory

Los Alamos, NM 87544

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.