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Rich is a Python library for rich text and beautiful formatting in the terminal.
A python library for replica exchange transition interface sampling with infinite swaps
Best practice document for alchemical free energy calculations going to livecoms journal
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample and understand rare transition events.
Experimental and calculated small molecule hydration free energies
High level API for using machine learning models in OpenMM simulations
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Matplotlib styles for scientific plotting
A Python framework for GPU-accelerated simulation, robotics, and machine learning.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
DNA structure generator and analysis tool written in python
Packmol - Initial configurations for molecular dynamics simulations
☁️ Nextcloud server, a safe home for all your data
A community maintained docker micro-image for deploying Nextcloud on container platforms
📦 The official Nextcloud installation method. Provides easy deployment and maintenance with most features included in this one Nextcloud instance.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
☁️ A network analysis software platform for analyzing Dutch and European court decisions.
Public development project of the LAMMPS MD software package
Boston is an exclusive icon theme inspired by functionalist design and a touch of early computer icons. The project is focused on elemental properties, basic shapes, a reduced color palette and vis…
Cheatsheet for some PHP knowledge you will frequently encounter in modern projects.
The fundamental package for scientific computing with Python.
Collaborative Collection of C++ Best Practices. This online resource is part of Jason Turner's collection of C++ Best Practices resources. See README.md for more information.