molecular-simulation

MDAnalysis is a Python library to analyze molecular dynamics simulations.

NWChem: Open Source High-Performance Computational Chemistry

Accurate Neural Network Potential on PyTorch

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

Physical validation of molecular simulations

Neural relational inference for molecular dynamics simulations

Real time molecular dynamics in the browser using LAMMPS