On 2011-03-30 20.16, Nilesh Dhumal wrote:
Thanks.
How can I take average.
summing up and dividing by the number of sims.
How much long I should run the simulation.
until the average converges.
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
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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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