[gmx-users] Heat autocorrelation function

[Sunil Ghimire]

I want to use green- kubo formalism , which uses the integral of
autocorelation of heat flux J to calculate thermal conductivity.
On 24 Aug 2015 13:25, "David van der Spoel" <spoel at xray.bmc.uu.se> wrote:

> 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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