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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
