[gmx-users] g_dipole: dipole moment autocorrelation function
ndhumal at andrew.cmu.edu
Mon Mar 21 20:10:51 CET 2011
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 really high values around +5000 and -100 (dipcorr.xvg).
Is there anything wrong and function is not geting converge to zero?
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