[gmx-users] Heat autocorrelation function

[Sunil Ghimire]

Is it possible to write heat current vector j in trr file ( by using
suitable mdp file) so that we may extract it to find heat current
autocorrelation ?
On 25 Aug 2015 12:43, "David van der Spoel" <spoel at xray.bmc.uu.se> wrote:

> On 25/08/15 05:14, Sunil Ghimire wrote:
>
>> I want to use green- kubo formalism , which uses the integral of
>> autocorelation of heat flux J to calculate thermal conductivity.
>>
> You may also want to check other gromacs tools like g_current and another
> one of which I forgot the name.
>
> 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.
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>
> --
> 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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