[gmx-users] Heat autocorrelation function
David van der Spoel
spoel at xray.bmc.uu.se
Tue Aug 25 08:58:01 CEST 2015
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.
>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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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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