NMR Software for Download
NMR Analysis Scripts
Full Iterative Relaxation Matrix program
- Interactive program (fortran) for calculating NOEs of a structural model using the relaxation matrix approach.
- Distances, corrected for the effects of spin diffusion, can be back-calculated from experimetal NOEs using a hybrid relaxation matrix derived from experimental and calculated NOE intensities.
- Internal motions can be simulated using an N-site jump model for methyl groups, aromatic ring flip-flop, atomic order parameters (S), and spectral density functions (Jn) calculated from correlation functions for selected proton pairs.
- to view documentation for FIRM, click here
- Download FIRM routines
Monte Carlo version of FIRM
- Procedures for implementing a Monte Carlo error analysis to determine the precision of an NMR-refined structure. mcFIRM is included with the FIRM package.
Mathematica notebook for NMR product operator calculations
- Performs product operator calculations for describing pulse sequences using the Mathematica programing language.
- Two versions available; the Cartesian for a vector description of pulse sequences, and one using a spherical basis set suitable for following coherence order and phase cycling.
- Runs on any Mac or PC. Requires Mathematica.
- to view notes on using product operator notebooks click here
- Download notebooks prodop.zip
molecular dynamics TRaJectory TO spectral density functions J(N)
- Fortran program calculates correlation functions and spectral density functions for selected atom pairs from AMBER molecular dynamics trajectory files.
- Ouput can be used with FIRM to accurately calculate the effects of internal motions on the NOE of selected atom pairs.
- Download trj2jn.zip