Access to data for workshops and extended tests of MDAnalysis.
☆19Apr 3, 2026Updated 3 months ago
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- User Guide for MDAnalysis☆30Updated this week
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- core data models of the Open Free Energy ecosystem☆44Updated this week
- the simple alchemistry test set☆10Nov 20, 2025Updated 8 months ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python bindings for TNG file format☆13Oct 14, 2025Updated 9 months ago
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Updated this week
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years ago
- Parallel algorithms for MDAnalysis☆31Aug 2, 2024Updated last year
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 4 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆16Jul 20, 2018Updated 8 years ago
- Best Practices article intended for LiveCoMS☆43Mar 26, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- MDAnalysis tool to calculate membrane curvature.☆36Updated this week
- pKa estimates for proteins using an ensemble approach☆31Jun 26, 2026Updated 3 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 3 months ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- ☆27Feb 10, 2024Updated 2 years ago
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated last year
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code for the paper "Learning to engineer protein flexibility".☆22Mar 24, 2026Updated 3 months ago
- RADICAL-Pilot☆64May 25, 2026Updated last month
- ☆16Apr 11, 2025Updated last year
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- Reads Gromacs EDR file to populate a pandas dataframe☆34Oct 12, 2025Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 6 months ago
- ☆67Jun 14, 2025Updated last year
- Protein Sequence Evolutionary Information Language Model☆14Oct 5, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆10Feb 18, 2020Updated 6 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated 11 months ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 3 years ago
- Get access to our MD data files.☆34Nov 22, 2023Updated 2 years ago
- MLP training for molecular systems☆60Jul 8, 2026Updated last week
- Package for consistent reporting of relative free energy results☆42Updated this week
- ☆29Feb 27, 2026Updated 4 months ago