[gmx-users] Heat autocorrelation function

[David van der Spoel]

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