[gmx-users] dipole autocorrelation function at each fs

[Nilesh Dhumal]

Hello,
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.


Thanks

Nilesh