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
Atoms In Molecules Neural Network Potential
Monte Carlo and Molecular Dynamics Simulation Package
An interoperable Python framework for biomolecular simulation.
A project (and object) for storing, manipulating, and converting molecular mechanics data.
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Physical validation of molecular simulations
Neural relational inference for molecular dynamics simulations
A toolkit for painting agent-based mesoscale molecular simulations and illustrations.
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