[gmx-developers] g_dipole: dipole moment autocorrelation function
ndhumal at andrew.cmu.edu
Tue Mar 22 21:39:55 CET 2011
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.
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