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 sp...@xray.bmc.uu.se wrote:
On 25/08/15 05:14, Sunil Ghimire wrote:
I want to use green- kubo
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
Dear sir,
How can i calculate the heat autocorrelation function in gromacs ? I
want to calculate the thermal conductivity of noble gases.
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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
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 sp...@xray.bmc.uu.se wrote:
On 24/08/15 09:25, Sunil Ghimire wrote:
Dear sir,
How can i calculate the heat
