[gmx-users] Thermal Conductivity

[Nguyen Hoang Phuong]

> 
> Any of you know about code to compute the Thermal Conductivity? 
> I didn't see this in Gromacs...
> 
> As far as I know this is obtained like the Self Diffusion Constant
> via a Green-Kubo Relation or an equivalent Einstein Relation.
> Instead of taking velocities into account you have to do it with 
> energies.

Dear Diego,

you may have a look at Eqs. (4.5.14) and (4.5.15) p.81 of the book
"Understanding Molecular Simulation" by Daan Frenkel&Berend Smit. For
more theoretical details, please see the book "Theory of simple
Liquids" by J.P.Hansen & I.R.Mc Donald. I only have the code to compute
the correlation function of the flux (Eq.4.5.14). You have to compute the
flux via the Eq. 4.5.15 if you are interested.

Regards,

Phuong