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automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations

bash-oneliner

A collection of handy Bash One-Liners and terminal tricks for data processing and Linux system maintenance.

benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards

cp2k

Quantum chemistry and solid state physics software package

d2-plugy-qol

QOL Mod Pack for Diablo II.

data-science

:bar_chart: Path to a free self-taught education in Data Science!

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

fep-benchmark

Benchmark set for relative free energy calculations.

forcebalance

Systematic force field optimization.

freesolv

Experimental and calculated small molecule hydration free energies

iodata

HORTON module for I/O with different file formats

janus

Python library for adaptive QM/MM methods

jupyter_notebooks

Notebooks for structural bioinformatics, web scrapping and others.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

membrane_tutorial

molecool

oddt

Open Drug Discovery Toolkit

oneliners

Useful bash one-liners for bioinformatics.

open-vm-tools-dkms

open-vm-tools-dkms package for ArchLinux

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

python_functions

Python course 2019 - Practice session. Udec

python_intro_2017

Curso Introducción a Python 2017

qmlify

qvina

Accurately speed up AutoDock Vina

resources

A Highly Opinionated List of Open Source Cheminformatics Resources

statistical-mechanics

Jupyter Notebooks of Leonard Susskind's Statistical Mechanics lectures

statmech

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch