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#

If you’re new here

  • 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:

  1. find stuff I did and totally forgotten

  2. command-line things I picked up over the years

  3. compiling programs/software notes

  4. Simulation: Theory, Methods, Approaches

For you (probably):

  1. a place to start (Google sucks when you don’t know what to Google)

  2. resources/guide to the world of computational chemistry

  3. notes from our programming session (I probably didn’t explain something)

  4. explains (maybe) the coding workflow I developed over the Ph.D.

more stuff (I keep losing)#