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