[gmx-users] dipole moment autocorrelation function

[Nilesh Dhumal]

Hello,

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 200 ps.  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 (dipcorr.xvg). I pasted some of them. Is
there anything wrong or the values are high becuase its not normalized.

Thanks

Nilesh

     0.000  4619.40918
     0.001  4619.04248
     0.002  4617.97412
     0.003  4616.21973
     0.004  4613.80176

    99.997  -121.73769
    99.998  -121.75319
    99.999  -121.77924
    100.000  -121.81487