This directory contains the key computational data generated for the research 
article entitled 'Photoinduced charge separation and DNA self-repair depend 
on sequence directionality and stacking pattern' by Kufner, C.L.*, Crucilla, 
S., Ding, D., Stadlbauer, P., Sponer, J., Szostak J.W., Sasselov D.D., Szabla, 
R.*. The article was resubmitted to the journal Chemical Science in December 
2023, after revisions. The directories included here are listed below together 
with a brief description:

- QMMM-pdb-files: final PDB files containing the minimum-energy geometries of
  the key points on excited-state and ground-state potential energy surfaces
  as discussed in the main article. The names of the files should be
  self-explanatory and correspond to the naming used in the main article. GS -
  ground state, S1 - first excited state, CI - conical intersection.

- clustering-based-on-MD: two sub-directories containing PDB files with the
  structures of clusters generated after processing of the molecular-dynamics
  (MD) trajectories, and .dat files containing information about cluster
  populations.

- xyz-files: final xyz files containing only the structures of nucleobases or
  the whole tetranucleotide resulting from the QM/MM geometry optimizations.
  These structures are equivalent to the PDB files, albeit containing smaller
  fragments of the whole system (no MM part).
