Current software utilities related to NMR
MD2NOE: Calculates nuclear Overhauser effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories.
SingleFrameNMR: Calculates 3J couplings and NOE’s from single frames, or pdb’s.
3J_Coupling_Distribution : Calculates average 3J couplings from MD trajectories and produces histograms.
particular_relaxation_rate : Calculates R1 and R2, spin-spin and spin-lattice relaxation rates from MD trajectories.
Assign_SLP_redirect : Assigns spectral intensities using NMR data and single frame information of predicted RDC’s, chemical shifts, and NOE’s.