[gmx-users] Thermal Conductivity

Diego Vallejo diegovallejo at mdq.com.ar
Sun Jul 21 21:30:04 CEST 2002


Any of you know about code to compute the Thermal Conductivity 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.



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