MDAnalysis
Analysis of molecular simulations data with Python
GSoC Participation History
Technologies
Topics
Past Projects
Integrating MDAnalysis streaming analysis within WESTPA propagators
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
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
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
ProLIF, a tool for identifying protein-molecule interactions in molecular dynamics trajectories, lacks a straightforward method for evaluating...
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