markovmodel / msmtoolsLinks
Tools for estimating and analyzing Markov state models
☆43Updated 3 years ago
Alternatives and similar repositories for msmtools
Users that are interested in msmtools are comparing it to the libraries listed below
Sorting:
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 5 months ago
- Winter is coming...☆13Updated 7 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 8 years ago
- Get access to our MD data files.☆30Updated 2 years ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- ☆32Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 9 years ago
- Installable VMD as a python module☆148Updated 7 months ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Data visualizations for biomolecular dynamics☆17Updated 7 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Main code repository for FATSLiM☆23Updated 3 years ago
- MD trajectory server☆35Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆26Updated 4 years ago
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆209Updated this week
- Chemical perception tree automated exploration tool.☆19Updated 7 years ago
- An open set of tools for automating tasks relating to small molecules☆69Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Python energy landscape explorer☆100Updated 2 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- Systematic force field optimization.☆157Updated last year
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆49Updated 8 years ago