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Is there any way we can calculate thermal conductivity in GROMACS? I can see the equilibrium Green-Kubo method algorithm, or non-equilibrium Muller-Plathe algorithm implemented in LAMMPS, but don't think either of these algorithms is implemented in GROMACS. Any suggestions? Thanks.

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  • $\begingroup$ I gave my +1 long ago, but did you figure out an answer yet? Are you still actively needing the answer? Please update us! $\endgroup$ May 28, 2023 at 3:01

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