Access to data for workshops and extended tests of MDAnalysis.
☆19Sep 25, 2024Updated last year
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below
Sorting:
- User Guide for MDAnalysis☆29Feb 20, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆40Updated this week
- the simple alchemistry test set☆10Nov 20, 2025Updated 3 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Best Practices article intended for LiveCoMS☆42Dec 17, 2019Updated 6 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
- Molecular kaleidoscope☆15Apr 11, 2018Updated 7 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 4 months ago
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆40Nov 4, 2025Updated 3 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 3 years ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 8 months ago
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆16Jul 20, 2018Updated 7 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 31, 2025Updated 10 months ago
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Feb 21, 2026Updated last week
- Code for the paper "Learning to engineer protein flexibility".☆22Jan 21, 2026Updated last month
- MLP training for molecular systems☆56Updated this week
- ☆27Feb 10, 2024Updated 2 years ago
- ☆27Feb 12, 2025Updated last year
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆32Jul 11, 2023Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Feb 19, 2026Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Dec 24, 2025Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- ☆35Jun 30, 2024Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- RADICAL-Pilot☆64Jan 16, 2026Updated last month
- MDAnalysis tool to calculate membrane curvature.☆35Jul 25, 2025Updated 7 months ago
- Get access to our MD data files.☆31Nov 22, 2023Updated 2 years ago
- Flow matching for accelerated simulation of atomic transport☆58Oct 17, 2025Updated 4 months ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 7 months ago
- ☆65Jun 14, 2025Updated 8 months ago
- byteff source code☆78Feb 26, 2025Updated last year