[gmx-users] dipole autocorrelation function at each fs

Nilesh Dhumal ndhumal at andrew.cmu.edu
Fri Mar 4 14:23:52 CET 2011

I am calculating vibrational spectra by calculating the Fourier transform
of dipole moment correlation function. I have fortran code for the
calculation of the Fourier transform autocorrelation function.

For better spectra I want to calculate the dipole autocorrelation function
at eash 1fs. How can I do that. I tried to save the trajectory at each
step but after calculating the dipole autocorrelation function it gives
the results  for 100fs.

I am calculating the dipolemoment autocorrelation function using g_dipole
and I am using  Gromacs VERSION 4.0.7 version.



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