[gmx-users] g_dipole: dipole moment autocorrelation function
David van der Spoel
spoel at xray.bmc.uu.se
Wed Mar 30 18:59:47 CEST 2011
On 2011-03-30 18.54, Nilesh Dhumal wrote:
> 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
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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