Hi All,

I’m looking for a simple code to post process MD results in the form of the flux please, such as in Python. The flux values (J) will be in a file in the form of a vector: timestep xflux yflux zflux (or xy xz yz for pressure). I have tried to google this but nothing really found yet.

The flux are the terms in the G-K (Green-Kubo) integral (of the autocorrelation) for example heat flux

integral {<J(0).J(t)>} from 0 to infinity

There are coefficients here of course. The flux J could be the heat flux, pressure/stress flux or ionic electrical flux. I’m looking do do the calculation in general to determine the thermal conductivity, viscosity and ionic electrical conductivity.

I have been using these flux values in SporTran, but would like to validate the results using standard G-K analysis. Something for a general/generic G-K.

Advice is of course much appreciated.

Many thanks,

Anton