MDAnalysis is a Python library to analyze molecular dynamics simulations.
python science molecular-dynamics computational-chemistry molecular-simulation molecular-dynamics-simulation trajectory-analysis mdanalysis
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Dec 15, 2025 - Python
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molecular-simulation
Here are 175 public repositories matching this topic...
NWChem: Open Source High-Performance Computational Chemistry
chemistry parallel-computing density-functional-theory nwchem computational-chemistry molecular-simulation quantum-chemistry hartree-fock electronic-structure-calculations
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Dec 18, 2025 - Fortran
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.
deep-learning neural-network quantum-mechanics pytorch molecular-simulation quantum-chemistry force-field
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Dec 15, 2025 - Python
Molecular simulation in Julia
julia protein-structure molecular-dynamics molecular-simulation physics-simulation structural-bioinformatics lennard-jones
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Dec 15, 2025 - Julia
Tensorflow + Molecules = TensorMol
machine-learning neural-network chemistry simulation tensorflow monte-carlo molecular-dynamics molecular-simulation force-field molecules meta-dynamics
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Feb 11, 2021 - Python
MoleculeKit: Your favorite molecule manipulation kit
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Dec 12, 2025 - Python
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
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Dec 9, 2025 - Python
Universal extensible molecular simulation engine
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Feb 9, 2024 - Rust
A hierarchical, component based molecule builder
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Dec 19, 2025 - Python
A package for atom-typing as well as applying and disseminating forcefields
python molecular-dynamics molecular-simulation force-field foyer atom-typing disseminating-forcefields
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Dec 18, 2025 - Python
An interoperable Python framework for biomolecular simulation.
reproducible-research molecular-dynamics computational-biology interoperability computational-chemistry molecular-simulation computational-physics drug-discovery reproducibility biomolecular-simulation free-energy-calculations
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Dec 16, 2025 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema molecular-dynamics computational-biology computational-chemistry molecular-simulation computational-physics molecular-dynamics-simulation file-converter quantum-chemistry file-conversion quantum-chemistry-programs data-parsing molecular-mechanics input-output file-format-converter file-formats theoretical-chemistry file-format-library quantum-chemistry-packages molecular-electronic-structure
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Dec 14, 2025 - Python
Atoms In Molecules Neural Network Potential
deep-learning neural-network chemistry quantum-mechanics molecular-dynamics molecular-simulation quantum-chemistry molecular-modeling
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Nov 21, 2019 - Python
Monte Carlo and Molecular Dynamics Simulation Package
crystal chemistry atomic pdb physics monte-carlo molecular-dynamics molecular-simulation molecular-dynamics-simulation monte-carlo-simulation crystal-structure physics-simulation molecules monte-carlo-simulations gas-model gas-dynamics xyz periodicity polarization nvt
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Jul 20, 2024 - C++
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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Dec 19, 2025 - Python
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
molecular-dynamics computational-biology pytorch molecular-simulation generative-models diffusion-models conformation-generation
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Mar 7, 2024 - Python
The architector python package - for 3D metal complex design. C22085
molecular-structures computational-chemistry molecular-simulation d-block actinides lanthanides rare-earth-elements
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Dec 5, 2025 - Python
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
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Sep 19, 2025 - C++
Real time molecular dynamics in the browser using LAMMPS
visualization webgl molecular-dynamics webassembly molecular-simulation molecular-dynamics-simulation lammps atomistic-simulations
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Dec 15, 2025 - C++
chemistry cheminformatics molecular-dynamics computational-biology computational-chemistry molecular-simulation compchem computational-physics drug-discovery drug-repurposing drugs chemoinformatics drug-design protein-ligand-interactions virtual-screening molecular-modeling sbvs
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Mar 16, 2025 - HTML
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