[gmx-users] g_dipole: dipole moment autocorrelation function: Bug?

Nilesh Dhumal ndhumal at andrew.cmu.edu
Tue Mar 22 15:54:31 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?

I didn't get reply.

Does it a bug? Where should I file the bug.



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