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

[David van der Spoel]

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