msmbuilder / msmbuilder
Statistical models for biomolecular dynamics
☆156Updated 4 years ago
Alternatives and similar repositories for msmbuilder:
Users that are interested in msmbuilder are comparing it to the libraries listed below
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆320Updated last year
- Deep learning meets molecular dynamics.☆178Updated 5 years ago
- How to analyze molecular dynamics data with PyEMMA☆74Updated 5 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 11 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆199Updated 3 weeks ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- MD trajectory server☆34Updated last year
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Notebook-integrated tools for molecular simulation and visualization☆166Updated 6 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆48Updated 7 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆114Updated 6 years ago
- Tools for estimating and analyzing Markov state models☆40Updated 2 years ago
- HTMD: Programming Environment for Molecular Discovery☆265Updated 2 months ago
- Python interface of cpptraj☆176Updated 2 months ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆24Updated 3 years ago
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆247Updated this week
- Systematic force field optimization.☆149Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆190Updated last month
- BioEn - Bayesian Inference Of ENsembles☆18Updated last year
- Installable VMD as a python module☆136Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆217Updated this week
- An open set of tools for automating tasks relating to small molecules☆64Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- For discussing and aggregating data for force field development☆15Updated 8 years ago
- Differentiate all the things!☆146Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago