User Guide for MDAnalysis
☆30Apr 3, 2026Updated this week
Alternatives and similar repositories for UserGuide
Users that are interested in UserGuide are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Feb 28, 2026Updated last month
- Access to data for workshops and extended tests of MDAnalysis.☆19Updated this week
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Parallel algorithms for MDAnalysis☆31Aug 2, 2024Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- Automatic detection of equilibrated regions of molecular simulations☆17Dec 24, 2016Updated 9 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- Package for consistent reporting of relative free energy results☆42Mar 27, 2026Updated last week
- the simple alchemistry test set☆10Nov 20, 2025Updated 4 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Mar 31, 2026Updated last week
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 8 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- Some useful VMD scrpits☆10May 24, 2016Updated 9 years ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 7 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 5 months ago
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- Best Practices article intended for LiveCoMS☆42Mar 26, 2026Updated 2 weeks ago
- Software for automated processing of alchemical free energy calculations☆11Nov 7, 2022Updated 3 years ago
- MDAnalysis tool to calculate membrane curvature.☆35Jul 25, 2025Updated 8 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- ☆16Jul 28, 2022Updated 3 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Examples and data for performing path similarity analysis (PSA).☆17Oct 23, 2015Updated 10 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.
- ☆11Mar 28, 2026Updated last week
- 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
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- ☆31Mar 11, 2026Updated 3 weeks ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago