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MDAnalysis A Python package for the handling and analysis of molecular simulations data. Enable javascript for search. Home About MDAnalysis Basic example Citations Code of Conduct Blog Installation Quick Start Learning MDAnalysis Privacy Policy Used By User Guide Docs Download GitHub project @mdanalysis © 2022. All rights reserved. MDAnalysis is an object-oriented Python library to analyzetrajectories from molecular dynamics (MD) simulations in many popularformats. Itcan write most of these formats, too, together with atomselectionssuitable for visualization or native analysis tools.MDAnalysis allows one to read particle-based trajectories (includingindividual coordinate frames such as biomolecules in the PDB format)and access the atomic coordinates throughNumPy arrays. This provides a flexible andrelatively fast framework for complex analysis tasks. In addition,powerful atomselection commandsare implemented. Trajectories can also be manipulated (for instance,fit to a reference structure) and written out. Thebasic example demonstrates someof these features.Read more: installation quick start learning MDAnalysisAlso, check out the blog or subscribe to our news feed to follow developmentupdates and events.AvailabilityMDAnalysis can be easilyinstalled withits dependencies using the pip or conda package managers;MDAnalysis is also available in some recent Linux distributions.All source code is available under theGNU General Public License, version 2(or any later version at your choice) fromgithub.com/MDAnalysis/mdanalysisand the Python Package indexpypi.org/project/MDAnalysis.ParticipatingAsk questions on the mdnalysis-discussionmailing list and be part of theconversation. You can also join the MDAnalysisDiscord Server to talk with other users anddevelopers. (In order to join our Discord server, use the invitation linkhttps://discord.gg/fXTSfDJyxE.)Please report bugs or enhancement requests through the IssueTracker.MDAnalysis is open source and welcomes your contributions. Forkthe repository onGitHuband submit a pull request. Participate on the developermailing list.SupportingIf you like MDAnalysis and want to support our mission, pleaseconsider making a donation to support our efforts.Donate Now(Donations are made through our fiscal sponsor, NumFOCUS, which isa 501(c)(3) non-profit charity in the United States; as such,donations to NumFOCUS are tax-deductible as allowed by law. As withany donation, you should consult with your personal tax adviser or theIRS about your particular tax situation.)Additionally, consider displaying our badge in your projects that useMDAnalysis. We provide several embedding markup examples.
