theDoctor/python: Various work-related stuff. - Codeberg.org

This website requires JavaScript.

Code Issues Pull requests Releases Wiki Activity

Various work-related stuff.

Python 93.4%
Vim script 6.6%

Find a file

theDoctor 36fca516c5 added indicators for partial QM and active regions		2020年08月17日 15:24:48 +02:00
amber2orca	first commit	2020年08月04日 12:21:02 +02:00
pdb.vim	added session file	2020年08月05日 17:11:02 +02:00
pdbman	added indicators for partial QM and active regions	2020年08月17日 15:24:48 +02:00
pdbman_backup	rewrote analyze and query functions with pandas	2020年08月11日 12:55:21 +02:00
plotdat	changed permissions	2020年08月07日 12:15:40 +02:00
plotspec	changed permissions	2020年08月07日 12:15:40 +02:00
README.md	first commit	2020年08月04日 12:21:02 +02:00

README.md

Some disparate Python scripts doing various things mostly connected to my work. When using the ORCA electronic structure program suite they come in handy for plotting the results of mapspc and analyzing and editing PDB files for use in ORCA's QM/MM module. This may or may not be useful in conjunction with other software.