markovmodel / msmtoolsLinks
Tools for estimating and analyzing Markov state models
☆42Updated 2 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 last week
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆9Updated 9 years ago
- Winter is coming...☆12Updated 6 years ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Get access to our MD data files.☆29Updated last year
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last month
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- ☆31Updated 3 years ago
- MD trajectory server☆34Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 4 months ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆49Updated 7 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…☆53Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Installable VMD as a python module☆143Updated 2 months ago
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Systematic force field optimization.☆151Updated 8 months ago
- Deep learning meets molecular dynamics.☆182Updated 6 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 4 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated last week
- Physical validation of molecular simulations☆56Updated last month
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆25Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago