Thanks. How can I take average. How much long I should run the simulation.
Nilesh On Wed, March 30, 2011 12:59 pm, David van der Spoel wrote: > On 2011-03-30 18.54, Nilesh Dhumal wrote: > >> Hello, >> >> >> I am trying to calculate the dipole moment autocorrelation >> function for my system (ionic liquid). I am using gromacs 4.0.7 version. >> >> >> I run the simulation for 4 ns. I run the following command to >> calculate the dipole moment autocorrelation function >> >> g_dipoles -f water.trr -s water.tpr -corr total -c >> >> The function is not geting converge to zero. >> >> >> I want to use this data for calculation of power spectra by fourier >> transfom of dipole moment autocorrelation function. >> >> Can you tell why its not geting converge to zero? >> >> > You have to simulate at least a few 10s of ns for such slow liquids to > converge. Alternatively you can average over many independent simulations > (10s). > >> >> Thanks >> >> >> Nilesh >> >> >> >> > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read > http://www.gromacs.org/Support/Mailing_Lists > > > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists