Scripts that help with computational chemistry tasks
I assume a good amount of this is available elsewhere. These were done for personal familiarity, programming experience, and learning.
Keeping them all in a folder structure
- data & utility - common scripts used in many others (keep in same relative location)
- namd - scripts specifically to work with NAMD, VMD, PSF, PBD, CHARMM files
- vasp - scripts for VASP I/O More specifics in those folders
Linux setup for beginners
- Copy scripts wherever you like (e.g. ~/scripts/python or /usr/local/scripts/python)
So it should look like
~/scripts/python/compChemToolsContaining folders /data
/utility
/vasp
- Update environmental variables BASH
vi ~/.bashrc
PATH = $PATH:~/scripts/python/compChemTools/vasp <- so you can directly type the script name from any folder
PYTHONPATH = $PYTHONPATH:~/scripts/python
Slowly converting everything I've done to python for easy distribution.
-Rory