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

Alex nedomacho at gmail.com
Mon Aug 27 07:54:57 CEST 2018

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



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


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

More information about the gromacs.org_gmx-users mailing list