MD Energy printout

[daniel01-cpu]

Dear All,

I am exploring the MD features of XTB to calculate the vibrational spectrum using the autocorrelation function so the energy at every step is required. is it possible to dump the energy at every step but avoiding the geometry printout of the xtb.trj file?

Thanks!
Best
Daniel

[icamps]

A work around that I use is extracting the energies for each .trj file in a directory using the shell script below:

#!/bin/bash

for filename in *.trj; do
   energy=$(grep "energy: " $filename | awk '{printf "%12.9f \n",$2}')
cat -n > energy_$filename.dat <<!
$energy
!
done

[daniel01-cpu]

Thanks for the advice!