Lists (9)
Atomistic Neural Networks
atomistic NN packagesComputer Science
teaching materialData visualization
plotting/graphing packages and toolsGames
Linux Ricing
desktop customization, packages and dotfilesMolecular Dynamics Simulations
MD software and related packagesMolecular Modeling
packages to visualize and edit/manipulate moleculesQuantum Chemistry
tools and packages for QM softwareStars
o sitelen e sitelen pona lon ilo mute a!
Discord bot for a toki pona dictionary, writing systems, and extra things
An obsidian plugin to render sitelen pona, inline or as code blocks.
o sitelen e sitelen pona lon ilo mute a!
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
The Python library to create stand-alone and interactive d3 charts.
A short course on Julia and open-source software development
Julia Projects for Beginners — Easy Ideas to Get Started Coding in Julia
Python module for drawing and rendering beautiful atoms and molecules using Blender.
A Python-based command-line application that generates a picture containing color swatches of all the hex-codes in a given input file.
Python implementation of the multistate Bennett acceptance ratio (MBAR)
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Teaching materials for the course "Structural Bioinformatics" at FHWN.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Solvent Accessible Surface Areas of Biomolecules and their Complexes
Molecular fragments and inorganic ligands for rapidly building structures
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Python input file generators for Avogadro 2
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
Semiempirical Extended Tight-Binding Program Package
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
Source code for molecular graphics program UCSF ChimeraX