ED Software Files

**********************************************
*   AWK scripts for                          *
*   IR abscorbtion spectra calculation       *
*   on the basis of MD simulations           *
**********************************************

Usage (in general):

awk -f <name_of_script> <name_of_input_file> [> <output_file]

The following scripts should be used to extract
IR absorbtion spectra from MD simulation trajectory
in the following order:
?0) awk_get_dipoles*
   (extracts the dipole moments on each 
    MD simulation step from GAMESS US (*=gamess_us)
    or CP2K (*=cp2l) output files);
 1) awk_autocorr_function
   (calculates the autocorrelation function from the 
    dipole MD trajectory, it dumps the results into the file
    autocorr.dat);
 2) awk_calc_spectra
   (performes Fourier-transformation of autorcorr.dat file
    with Gaussian-like window function
    yelding raw absorbtion spectra);
 3) awk_process_spectra
   (extracts the baseline from the raw spectra and multiplies
    it by the quantum form factor function yelding a normed
    absorbtion IR spectra from MD).
For NIST experimental data use
    awk_jdx_converter
   (converts the JDX spectroscopic files into two-column file
    frequency vs. intensity).

Versions log:

YYYY-MM-DD
2015-11-06 - first version of scripts is now aviliable.
2016-05-04 - a method for the correction of finite time step frequency
             shift was added
             [D. Tikhonov // J. Chem. Phys. 144, 17 (2016), p. 174108],
             also -- new quantum form-factors (+ the Kubo one was corrected)