[gmx-developers] g_dipole: dipole moment autocorrelation function

[Nilesh Dhumal]

Hello,

I wrote to gmx-users many times but never got reply.  I am posting this
message to developer.


I am trying to calculate the non normalized dipole moment autocorrelation
function for water. I am using flexible spc water model
(define=-DFLEX_SPC). 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 -nonormalize -corr total -c

I am geting the value really high starts from +5000 to -100 (dipcorr.xvg).

Is there anything wrong and function is not geting converge to zero.

Thanks

Nilesh