Codes & Scripts

This is a collected my scripts and codes that are worthwhile to share. Licenses vary, all are open-source of some kind. I would appreciate if you drop me a line if you find them useful or you find errors. Not all are on github yet.

one-line overview

  • codes
    • xopt is an external optimizer with interfaces to many common QM codes (Turbomole, Gaussian, ORCA, etc.) ⇒ github
    • pdbmod is a command line tool to handle PDB files in various ways ⇒ ask me
    • pdb2angles prints backbone angles for DNA/RNA motifs from PDB files ⇒ github
    • spect a ECD/UV spectrum tool processing turbomole/gaussian/orca output files ⇒ ask me
    • cm5charges calculates CM5 charges from ORCA Hirshfeld output. ⇒ github
    • StrucA is a simple structure analysis tool (RMSD, internal coordinates, H-bonds) ⇒ github
  • scripts
    • switches monitor output using xrandr, useful for docking station s⇒ blog post
    • MDeq scripts an MD equilibration run for Amber ⇒ ask me
    • python script to fragment molecules⇒ github

Holger Kruse