[gmx-users] Heat autocorrelation function

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 24 09:40:20 CEST 2015

On 24/08/15 09:25, Sunil Ghimire wrote:
> Dear sir,
>      How can i calculate the heat autocorrelation function in gromacs ? I
> want to calculate the thermal conductivity of noble gases.
I guess you need to run NVE simulations and store the energies often, 
then compute the autocorrelation function of the temperature or kinetic 
energy. What is the exact equation?

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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