relax is a program designed for the study of the dynamics of proteins and other macromolecules though the analysis of experimental NMR data. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model (or ensemble analysis) and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion.
The minfx project is a Python package for numerical optimization. It provides a large collection of standard minimization algorithms, including the line search methods (steepest descent, back-and-forth coordinate descent, quasi-Newton BFGS, Newton, and Newton-CG), the trust-region methods (Cauchy point, dogleg, CG-Steihaug, and exact trust region), the conjugate gradient methods (Fletcher-Reeves, Polak-Ribiere, Polak-Ribiere +, and Hestenes-Stiefel), the miscellaneous methods (Grid search, Simplex, and Levenberg-Marquardt), and the augmented function constraint algorithms (logarithmic barrier and method of multipliers).
Bmrblib is a Python API abstracting the Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB) NMR-STAR format. It allows the writing of NMR-STAR files for BMRB data deposition and the reading and easy extraction of data from files residing in the BMRB data bank, all without knowledge of the Self-Defining Text Archive and Retrieval (STAR) format.