ndhumal at andrew.cmu.edu
Mon Mar 7 21:52:22 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 vibration spetra from the Fourier transform of dipole
For better spectra I want to calculate the dipole autocorrelation function
at eash 1fs using g_dipole. How can I do that.
I am using Gromacs VERSION 4.0.7 version.
More information about the gromacs.org_gmx-users