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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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