[gmx-users] g_dipole: dipole moment autocorrelation function

[Nilesh Dhumal]

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.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se --
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