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πŸ† A ranked list of awesome atomistic machine learning projects βš›οΈπŸ§¬πŸ’Ž.

415 38 Updated Dec 26, 2024

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/154/18/185102/20…

Python 1 Updated Dec 19, 2024

Documentation for ATB

1 Updated Nov 8, 2024

A simple implementation of replica exchange MD simulations for OpenMM.

Python 22 2 Updated Jul 19, 2021
Python 51 14 Updated Apr 28, 2023

Dracula theme for BASH - credit draculatheme

Shell 13 4 Updated Mar 30, 2021
Python 1 Updated Dec 24, 2024

Container runtimes on macOS (and Linux) with minimal setup

Go 20,109 404 Updated Dec 17, 2024

Dockerfile for GROMACS

Dockerfile 44 19 Updated Jun 29, 2023
62 12 Updated Dec 11, 2024

πŸŽ„ My solutions and walkthroughs for Advent of Code and more related stuff.

Python 404 16 Updated Dec 25, 2024

A collection of awesome resources related to the yearly Advent of Code challenge.

3,086 961 Updated Dec 28, 2024

Python/numpy/pandas solutions for Advent of Code 2020

Jupyter Notebook 1 1 Updated Dec 1, 2020

Advent of Code 2021 puzzles & solutions in Rust

Rust 8 1 Updated Dec 3, 2021

Computer set-ups, shell environments, installation notes, etc.

Shell 3 2 Updated Feb 22, 2022
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