MDAnalysis

Projects by year

3 acceptedShow

Adding Additional Functionality and Enhancements to the Fetcher Module
Accepted project · by jauy123
Archive
A major goal for MDAnalysis 3.0 is the “support for streaming and cloud stor- age.”1. A natural extension of this object simply adding the ability to...
Interface for post-simulation analysis (“crawling”) of WESTPA simulations
Accepted project · by Kunj Sinha
Archive
This project aims to implement a WESTPAParser and a WESTPAReader in WESTPA which will expose WESTPA’s HDF5 Framework simulation data as a standard...
Dashboard for tracking MD simulation progress with the new streaming interface
Accepted project · by Pardhav Maradani
Archive
This project will develop a browser-based, real-time dashboard for molecular dynamics simulations using the new IMDv3 streaming protocol, enabling...

4 acceptedShow

Integrating MDAnalysis streaming analysis within WESTPA propagators
Accepted project · by Jamie Rowe
Archive Code
Weighted ensemble (WE) simulations enhance the exploration of a molecular system’s phase space by running numerous short, parallel simulations and...
Enhancing ProLIF Visualizations: A Hybrid Approach for Automated, Customizable 2D Interaction Layout
Accepted project · by Nilay Verma
Archive Code
ProLIF’s current 2D interaction diagrams often suffer from overlapping protein residues and tangled edges due to reliance on a default physics engine...
Better interfacing of Blender and MDAnalysis
Accepted project · by Pardhav Maradani
Archive Code
Blender is an industry leading open-source 3D modelling and animation software. MDAnalysis is an open-source Python library for analyzing molecuar...
MDAnalysis x ProLIF Project 5: H-Bond interactions from implicit hydrogens
Accepted project · by Yu-Yuan (Stuart) Yang
Archive Code
ProLIF, a tool for identifying protein-molecule interactions in molecular dynamics trajectories, lacks a straightforward method for evaluating...

3 acceptedShow

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3 acceptedShow