Python implementation of the multistate Bennett acceptance ratio (MBAR)

Enhanced sampling methods for molecular dynamics simulations

An open-source cross-platform alternative to AirDrop

🔍 Search anyone's digital footprint across 300+ websites

A conda-forge distribution.

The public wiki for the Molecular Informatics group at the University of Vienna

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

A tool for forensic file system reconstruction.

Scores for Hydrophobicity and Charges based on SASAs

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

This package contains tools for setting up hybrid-topology FE calculations

The Chemical Data Processing Toolkit

Motion detection and Environmental Sensor Data Logger on RPi

binding free energy estimator 2

A fast solver for large scale MBAR/UWHAM equations

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

Development version of plumed 2

A collection of modern/faster/saner alternatives to common unix commands.

An advanced keyboard manager

Command-line productivity booster, offers quick access to files and directories, inspired by autojump, z and v.

SpeedDrive Repo (moved from thingiverse)

Clone a Spotify playlist to YouTube Music

Interactive e-book for Python to C++ transition

Another LaTeX template for a resume/CV.

Firefox Addon for converting USCS sites to Metric / SI

Docker container to build Ubuntu Mainline kernels for use on 20.04 LTS

Image-to-Image Translation in PyTorch