markovmodel / PyEMMA
🚂 Python API for Emma's Markov Model Algorithms 🚂
☆310Updated last year
Related projects ⓘ
Alternatives and complementary repositories for PyEMMA
- Statistical models for biomolecular dynamics☆155Updated 3 years ago
- Deep learning meets molecular dynamics.☆175Updated 5 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆240Updated last month
- ANI-1 neural net potential with python interface (ASE)☆219Updated 8 months ago
- How to analyze molecular dynamics data with PyEMMA☆72Updated 5 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆251Updated this week
- An open library for the analysis of molecular dynamics trajectories☆598Updated this week
- HTMD: Programming Environment for Molecular Discovery☆260Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆318Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆214Updated this week
- Accurate Neural Network Potential on PyTorch☆465Updated 3 weeks ago
- Python interface of cpptraj☆172Updated 2 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆194Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆252Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆399Updated 2 months ago
- the simple alchemistry library☆199Updated last week
- Tools for estimating and analyzing Markov state models☆40Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆181Updated last year
- Converts an xyz file to an RDKit mol object☆250Updated 7 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆259Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆404Updated this week
- Installable VMD as a python module☆133Updated 7 months ago
- Parameter/topology editor and molecular simulator☆398Updated 3 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆265Updated 9 months ago
- Experiments with expanded ensembles to explore chemical space☆181Updated 11 months ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆107Updated 6 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆205Updated 2 weeks ago
- molSimplify code☆173Updated this week
- Collective variables library for molecular simulation and analysis programs☆211Updated this week
- a molecular descriptor calculator☆367Updated 9 months ago