[gmx-users] Can I calculate thermal conductivity of a material in Gromacs?

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 27 07:44:17 CEST 2018

Den 2018-08-27 kl. 07:13, skrev Tong Li:
> Dear all,
> Is it possible for me to calculate the thermal conductivity of a polymer in Gromacs? If yes, how can I do it?
You need NEMD.



> Thanks a lot,
> Tong
> Dalian University of Technology

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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