[lammps-users] question about compute heat/flux

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1

Dear Users and Developers,

The compute heat/flux command in new version of LAMMPS "includes all contributions to the heat flux except that of long-range Coulombics. " I'm wondering will the generated heat flux be correct to be used for thermal conductivity calculations for ionic systems? Thanks

Best,
Bo

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I dont think it will be appropriate to use the code in “current form” to study highly ionic systems. When you say ionic systems, do you mean ionic liquids or polymeric systems with partial charges on it. German might have a temporary fix for the long range part.