Statistical models for biomolecular dynamics
β168Jan 26, 2021Updated 5 years ago
Alternatives and similar repositories for msmbuilder
Users that are interested in msmbuilder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data visualizations for biomolecular dynamicsβ17Oct 30, 2018Updated 7 years ago
- π Python API for Emma's Markov Model Algorithms πβ340Sep 11, 2023Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.β53Sep 20, 2021Updated 5 years ago
- An open library for the analysis of molecular dynamics trajectoriesβ738Updated this week
- Legacy release of MSMBuilderβ25Nov 30, 2016Updated 9 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshopβ13Jul 22, 2016Updated 10 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β318Feb 12, 2026Updated 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β203Jul 6, 2023Updated 3 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).β193May 20, 2026Updated 4 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.β1,993Updated this week
- Deep learning meets molecular dynamics.β189May 3, 2019Updated 7 years ago
- π¦ Hyperparameter optimization for machine learning pipelines π¦β72Nov 29, 2020Updated 5 years ago
- For discussing and aggregating data for force field developmentβ15Oct 19, 2016Updated 9 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.β15Sep 20, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Parameter/topology editor and molecular simulatorβ455Updated this week
- Tools for estimating and analyzing Markov state modelsβ41Aug 15, 2022Updated 4 years ago
- HTMD: Programming Environment for Molecular Discoveryβ277Updated this week
- Graph Inference on MoLEcular Topologyβ26Mar 25, 2023Updated 3 years ago
- Variational Autoencoder for Dimensionality Reduction of Time-Seriesβ189May 1, 2022Updated 4 years ago
- Experimental and calculated small molecule hydration free energiesβ145Apr 3, 2026Updated 6 months ago
- How to analyze molecular dynamics data with PyEMMAβ88May 29, 2019Updated 7 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocolβ31Dec 19, 2021Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMMβ41Apr 7, 2022Updated 4 years ago
- Open source password manager - Proton Pass β’ AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β342Updated this week
- A hierarchical, component based molecule builderβ228Updated this week
- An implementation of Boltzmann generators using pytorch.β11Dec 2, 2019Updated 6 years ago
- Chemical perception tree automated exploration tool.β20Aug 14, 2018Updated 8 years ago
- Collective variables library for molecular simulation and analysis programsβ243Oct 1, 2026Updated last week
- Conversion tool for molecular simulationsβ230Jan 22, 2026Updated 8 months ago
- Python interface of cpptrajβ191Mar 6, 2026Updated 7 months ago
- Systematic force field optimization.β166Sep 25, 2026Updated 2 weeks ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packagesβ465Dec 15, 2025Updated 9 months ago
- Managed Database hosting by DigitalOcean β’ AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- PDBFixer fixes problems in PDB filesβ676Mar 10, 2026Updated 6 months ago
- Experiments with expanded ensembles to explore chemical spaceβ203Oct 28, 2025Updated 11 months ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.β33Jan 17, 2018Updated 8 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.β1,660Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.β395Jul 31, 2026Updated 2 months ago
- Statistical models for biomolecular dynamicsβ44May 8, 2025Updated last year
- Get access to our MD data files.β34Nov 22, 2023Updated 2 years ago