MDAnalysis is a Python library to analyze molecular dynamics simulations.
NWChem: Open Source High-Performance Computational Chemistry
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
Molecular simulation in Julia
Tensorflow + Molecules = TensorMol
MoleculeKit: Your favorite molecule manipulation kit
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Universal extensible molecular simulation engine
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
Monte Carlo and Molecular Dynamics Simulation Package
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)
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
The architector python package - for 3D metal complex design. C22085
Real time molecular dynamics in the browser using LAMMPS
Sire Molecular Simulations Framework
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