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π A ranked list of awesome atomistic machine learning projects βοΈπ§¬π.
Scripts to Assist Density Threshold Affinity Analysis - a method for obtaining free energies of protein-lipid binding. Originally described in: https://pubs.aip.org/aip/jcp/article/154/18/185102/20β¦
A simple implementation of replica exchange MD simulations for OpenMM.
Dracula theme for BASH - credit draculatheme
Container runtimes on macOS (and Linux) with minimal setup
π My solutions and walkthroughs for Advent of Code and more related stuff.
A collection of awesome resources related to the yearly Advent of Code challenge.
Python/numpy/pandas solutions for Advent of Code 2020
Computer set-ups, shell environments, installation notes, etc.