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autochem

Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.

automated_reaction_plots

bookdown-demo

A minimal book example using bookdown

chem_scripts

Scripts that are useful in comp chemistry, but that do not fit into other repos

colours.vim

cytc-sims

data_analysis

Attempting to streamline workflow for data science

data_science_cli

Collection of tools to perform dataframe operations and plot from command line

dmenu

docker-streamlit-inv-example

dopamine-md

Database of forcefield params for dopamine-like molecules in various solvents

dopamine_structures_polyn_in_water

fftool

Tool to build force field input files for molecular simulation.

gitpitch-talks

gromacs-gaff-layout

Folder setup for GAFF simulations in gromacs

hugo-blog

hydrazone-cages

iem-diffusion

ilff

Force field for ionic liquids.

in-60-seconds

GitPitch In 60 Seconds - A Very Short Tutorial

kickstart.nvim

A launch point for your personal nvim configuration

lammps-polarisable-md-tutorial

lammps-simulated-annealing-pol

lammps.vim

Vim syntax highlighting for lammps files, taken from the lammps distribution and made into a package.

lammps_gaff_to_gromacs

linux-dotfiles

mbpfan

A simple daemon to control fan speed on all MacBook/MacBook Pros (probably all Apple computers) for Linux Kernel 3 and newer

mccg

Repository for the Monash computational chemistry group

miscellaneous

Scripts that do not fit in any other repository. One-off assignments

modified_polymatic