Ecosyste.ms: Packages
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conda-forge.org : rotamerconvolvemd
This package analyses molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments and spin-label to amide protin distances as probed in paramagnetic relaxation enhancement (PRE) experiments. The spin labels are fitted on trajectories and the spin label mobility is taken into account using a rotamer library.
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Source
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purl: pkg:conda/rotamerconvolvemd
Keywords: deer, electron-paramagnetic-resonance, mdanalysis, molecular-dynamics-simulation, pre, python, science
License: GPL-2.0-only
Latest release: almost 4 years ago
First release: over 1 year ago
Stars: 6 on GitHub
Forks: 3 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 2 days ago