Statistical models for biomolecular dynamics
☆167Jan 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 dynamics☆17Oct 30, 2018Updated 7 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆339Sep 11, 2023Updated 2 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- An open library for the analysis of molecular dynamics trajectories☆716Updated this week
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆305Feb 12, 2026Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,901Jun 2, 2026Updated last week
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆190May 20, 2026Updated 3 weeks ago
- 🦅Hyperparameter optimization for machine learning pipelines 🦅☆73Nov 29, 2020Updated 5 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Deep learning meets molecular dynamics.☆189May 3, 2019Updated 7 years ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- Tools for estimating and analyzing Markov state models☆41Aug 15, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Parameter/topology editor and molecular simulator☆453Apr 9, 2026Updated 2 months ago
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- Variational Autoencoder for Dimensionality Reduction of Time-Series☆189May 1, 2022Updated 4 years ago
- How to analyze molecular dynamics data with PyEMMA☆87May 29, 2019Updated 7 years ago
- Experimental and calculated small molecule hydration free energies☆140Apr 3, 2026Updated 2 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆327Jan 7, 2026Updated 5 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A hierarchical, component based molecule builder☆216Jun 2, 2026Updated last week
- An implementation of Boltzmann generators using pytorch.☆11Dec 2, 2019Updated 6 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Collective variables library for molecular simulation and analysis programs☆237Updated this week
- Conversion tool for molecular simulations☆227Jan 22, 2026Updated 4 months ago
- Systematic force field optimization.☆164Updated this week
- Python interface of cpptraj☆191Mar 6, 2026Updated 3 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆456Dec 15, 2025Updated 5 months ago
- PDBFixer fixes problems in PDB files☆653Mar 10, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 7 months ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,591Jun 2, 2026Updated last week
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Get access to our MD data files.☆33Nov 22, 2023Updated 2 years ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 12 years ago
- Experimental small molecule hydration free energy dataset☆33Mar 29, 2022Updated 4 years ago