A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
☆17Aug 1, 2025Updated 11 months ago
Alternatives and similar repositories for adaptivemd
Users that are interested in adaptivemd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- conda build recipes for the Omnia project☆24Aug 3, 2021Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆117Jun 6, 2026Updated last month
- IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook☆44Feb 14, 2019Updated 7 years ago
- Molecular dynamics workflow framework in python.☆12Nov 15, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 10 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆340Sep 11, 2023Updated 2 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- Bayesian hidden Markov models toolkit☆48Aug 25, 2020Updated 5 years ago
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆11Jun 8, 2018Updated 8 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 3 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆344Jan 25, 2026Updated 5 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆22Mar 13, 2018Updated 8 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Membrane protein builder and parameterizer☆19Sep 1, 2024Updated last year
- ☆32Feb 24, 2022Updated 4 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An open library for the analysis of molecular dynamics trajectories☆724Jul 8, 2026Updated last week
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆88May 29, 2019Updated 7 years ago
- Sampling-based approach to analyse neural networks using TensorFlow☆23Apr 10, 2019Updated 7 years ago
- ☆25Feb 28, 2023Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 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…☆59May 3, 2024Updated 2 years ago
- ☆20Jun 26, 2020Updated 6 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 6 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- RADICAL-Pilot☆64May 25, 2026Updated last month
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Jan 17, 2018Updated 8 years ago
- A pocket volume analyzer for use in protein modeling.☆62Oct 2, 2022Updated 3 years ago
- Instant search for Sphinx☆14Apr 5, 2023Updated 3 years ago
- learning coarse-grained force fields☆66Nov 30, 2021Updated 4 years ago