MDAnalysis is a Python library to analyze molecular dynamics simulations.

Accurate Neural Network Potential on PyTorch

Tensorflow + Molecules = TensorMol

MoleculeKit: Your favorite molecule manipulation kit

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

A hierarchical, component based molecule builder

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

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

An interoperable Python framework for biomolecular simulation.

Atoms In Molecules Neural Network Potential

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)

Neural relational inference for molecular dynamics simulations

Physical validation of molecular simulations

The architector python package - for 3D metal complex design. C22085

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

🔬 OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Python tools for quantum chemical calculations