Preface#
dedicated to my one and only brain cell. Kudos.
got some questions?
yeah, I also joined a computational lab with no prior experiences in coding
yeah, the learning process was super miserable at the beginning
yeah, nothing makes sense
yeah, you might pick up (arguably) bad habits because you spend a month debugging code
yeah, I ~~cried too~~ cry all the time
no, it doesn’t get better. You just get stronger :-)
the objective here …. and stuff#
:::{admonition} If you’re new here :class: sidebar note
skim through the quickstart section for a general overview of:
quick & dirty introduction to our “lab equipment/research tools”
general information on supercomputer access (and how to be nice / not waste resources)
guide to help setup computer for research
command-line : typing commands vs. clicking with mouse
coding with
Python: downloading/managing, general use
introduction to chemical structure file formats: PDBs, XYZs, and others
Ask questions when you’re confused !!!
anyone in the lab will be able to answer or guide you to the answer
Google will not be helpful
stay hydrated !!! might cry
Repeat Step 1. but read it this time, because you were too shy to ask questions :::
For Richard:
find stuff I did and totally forgotten
command-line things I picked up over the years
compiling programs/software notes
Simulation: Theory, Methods, Approaches
For you (probably):
a place to start (Google sucks when you don’t know what to Google)
resources/guide to the world of computational chemistry
notes from our programming session (I probably didn’t explain something)
explains (maybe) the coding workflow I developed over the Ph.D.