mdanalysis topic
Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
pytim
a python package for the interfacial analysis of molecular simulations
MachUpX
Fast and accurate aerodynamic modeling using general numerical lifting-line theory.
membrane-curvature
MDAnalysis tool to calculate membrane curvature.
pmda
Parallel algorithms for MDAnalysis
WorkshopPrace2021
Materials for the 2021 PRACE Workshop @ SurfSARA
propkatraj
pKa estimates for proteins using an ensemble approach
ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
MDSynthesis
a logistics and persistence engine for the analysis of molecular dynamics trajectories