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" <[email protected]> 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" <[email protected]> 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. >>> [email protected] 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 [email protected]. >>> >>> > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > [email protected] 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 [email protected]. > -- 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 [email protected].
