Tools for calculating NMR relaxation observables (R1/R2/NOE/T1/T2/Tau_c) directly from MD trajectories. Initially written for calculations regarding nucleosome simulations but can be extended for other proteins/complexes. version 0.0.5: 1.Updated with downloading testing MD traj on zenodo: https://zenodo.org/record/7806382 and a new readme file for testing different MD traj. 2. Updated a new function allowing user to select residues with use_chain_id option in config.py file.
Project description
The author of this package has not provided a project description
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
MD2NMR-0.0.5.tar.gz
(2.9 kB
view hashes)
Built Distribution
MD2NMR-0.0.5-py3-none-any.whl
(2.2 kB
view hashes)