IQAExtractor

AWK scripts for extracting binging energies, delocalization indices and atomic charges from IQA analysis by program AIMALL.

Package consist of:

• IQAEne.awk - binding energies
• IQADI.awk - delocalization indices
• IQAChrg.awk - atomic charges

Usage:

• each script comes with USER EDIT SECTION, which needs to be set
• in terminal, scripts can be run as:

awk -f IQEne.awk

• to save text output into a file:

awk -f IQEne.awk > file.txt

• scripts are pre-set for examplary *.sum files included in the repository
• switching control option on (control = 1) produces *.xyz files to check user fragment definition (Use any molecular editor, e.g. Avogadro, VMD)

Nomenclature:

Fragment(Geometry,Vicinity)

• Fragment:

  A or B

• Geometry:

  Complex or Opt

• Vicinity:

  A or B or Free

Terms

• Intra = intraatomic contributions (within atom)
• Inter = interatomic contributions (between atoms)
• Total = Intra + Inter