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
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