An opinionated list of awesome Python frameworks, libraries, software and resources.

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Parameter/topology editor and molecular simulator

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Conversion tool for molecular simulations

A hierarchical, component based molecule builder

Force fields produced by the Open Force Field Initiative

A package for atom-typing as well as applying and disseminating forcefields

Python API for the extended tight binding program package

Describe and apply transformation on molecular structures and topologies

Gromacs to Lammps simulation converter

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

An interactive structure viewer alongside its simulated diffraction pattern

The Block Copolymer Phase Behavior Database (BCDB)

Antechamber plugin to foyer and support for the GAFF forcefield

CASGAP : Computational Approach for Structure Generation of Anisotropic Particles