markovmodel / thermotoolsLinks
Winter is coming...
☆12Updated 6 years ago
Alternatives and similar repositories for thermotools
Users that are interested in thermotools are comparing it to the libraries listed below
Sorting:
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆9Updated 9 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- How to analyze molecular dynamics data with PyEMMA☆75Updated 6 years ago
- For discussing and aggregating data for force field development☆15Updated 8 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 8 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated last year
- Dihedral scanner with wavefront propagation☆34Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- PyEMMA Jupyter Notebooks☆12Updated 4 years ago
- Python bindings for TNG file format☆13Updated 6 months ago
- Physical validation of molecular simulations☆56Updated last month
- Calculation of water/solvent partition coefficients with Gromacs.☆27Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 3 weeks ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Parallel algorithms for MDAnalysis☆31Updated 10 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Get access to our MD data files.☆29Updated last year
- Encoding of transition probabilities with undirected graphical models☆9Updated 6 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 8 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- MD trajectory server☆34Updated last year