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.
- 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