NMR Software for Download



NMR Analysis Scripts


FIRM 2.0

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

mcFIRM

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.

Product Operator

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

trj2jn

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