markovmodel / PyEMMALinks
π Python API for Emma's Markov Model Algorithms π
β334Updated 2 years ago
Alternatives and similar repositories for PyEMMA
Users that are interested in PyEMMA are comparing it to the libraries listed below
Sorting:
- Deep learning meets molecular dynamics.β187Updated 6 years ago
- Statistical models for biomolecular dynamicsβ161Updated 4 years ago
- Tensorflow + Molecules = TensorMolβ275Updated 4 years ago
- Experiments with expanded ensembles to explore chemical spaceβ197Updated 2 months ago
- HTMD: Programming Environment for Molecular Discoveryβ270Updated last month
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation β¦β277Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β286Updated 2 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysisβ209Updated last week
- How to analyze molecular dynamics data with PyEMMAβ82Updated 6 years ago
- ANI-1 neural net potential with python interface (ASE)β225Updated last year
- Python interface of cpptrajβ184Updated last month
- Installable VMD as a python moduleβ148Updated 6 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.β325Updated 4 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β192Updated 2 years ago
- Tools for estimating and analyzing Markov state modelsβ43Updated 3 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β308Updated 2 weeks ago
- A data set of 20 million calculated off-equilibrium conformations for organic moleculesβ99Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β376Updated 2 weeks ago
- Phoenics: Bayesian optimization for efficient experiment planningβ94Updated 6 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packagesβ443Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm πΉhttps://arxiv.org/abs/2010.01196β255Updated 6 months ago
- ML4Chem: Machine Learning for Chemistry and Materialsβ100Updated last year
- Converts an xyz file to an RDKit mol objectβ289Updated 11 months ago
- Differentiate all the things!β162Updated last week
- An open library for the analysis of molecular dynamics trajectoriesβ679Updated 3 weeks ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resourcesβ18Updated 5 months ago
- MoleculeKit: Your favorite molecule manipulation kitβ230Updated 3 weeks ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentiaβ¦β533Updated 3 weeks ago
- add-on to plotly which show molecule images on mouseover!β258Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β340Updated 2 weeks ago