[gmx-users] dipole moment autocorrelation function
ndhumal at andrew.cmu.edu
Wed Mar 16 16:50:58 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 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.
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