[gmx-users] Heat autocorrelation function

[David van der Spoel]

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
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>>


-- 
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