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.
https://www.sciencedirect.com/science/article/pii/S0017931013010296
https://aip.scitation.org/doi/10.1063/1.4739855
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.
http://www.icm.uu.se
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