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

[Alex]

I think one can still do it using Green-Kubo velocity correlations in 
equilibrium MD, but that requires long simulated times to converge...

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.134110

http://iopscience.iop.org/article/10.1088/1361-651X/aa6f57/pdf

I suppose one could write a script to cycle through velocities frame by 
frame and get the math to work.

Alex


On 8/26/2018 11:44 PM, David van der Spoel wrote:
> You need NEMD.
>
> https://www.sciencedirect.com/science/article/pii/S0017931013010296
>
> https://aip.scitation.org/doi/10.1063/1.4739855
>