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NMR software

Prices were checked November 2013, are for academic licenses, and are in US dollars unless stated otherwise.

Processing

Software OS Cost Notes
TopSpin Windows, MacOSX, CentOS Free to academics comprehensive, 1D..6D processing, not so intuitive
mNova Windows, MacOSX, Linux 45 day free trial 1D,2D processing
iNMR Windows, MacOSX unlimited free 30 minute trials 1D,2D,3D processing
ACD Spectrus Processor Windows free 30 day trial 1D,2D processing
PERCH NMR Software Tools Windows 3 month trial version focused on small molecules
SpinWorks Windows free 1D,2D processing
NMRPipe Windows XP, MacOSX, Linux, Irix, Solaris free focused on multi-dimensional processing, enforces understanding, requires comfort with command line
NMRFx Windows, MacOSX, Linux free focused on multi-dimensional processing, essentially graphical version of NMRPipe
Rowland NMR Toolkit MacOSX, Linux, AIX, ALTIX free provides linear prediction, maximum entropy, non-uniforrmm sampling reconstruction methods

Analysis

Software OS Cost Notes
TopSpin Windows, MacOSX, CentOS Free to academics comprehensive, better for small molecules than biomolecules
mNova Windows, MacOSX, Linux 45 day free trial small molecules, spectra prediction, 1H auto assign
iNMR Windows, MacOSX unlimited free 30 minute trials small molecules, spin system simulation, multiplet fitting
PERCH NMR Software Tools Windows 3 month trial version small molecules, 1H spectra prediction
NMRFAM-Sparky Windows, MacOSX, Linux free mainly biomolecules, multi-dimensional spectra, easy to learn
CcpNmr Analysis Windows, MacOSX, Linux free mainly biomolecules, multi-dimensional spectra, powerful, steep learning curve
NMRFx Viewer Windows, MacOSX, Linux free, suggested $590 biomolecules, multi-dimensional spectra
CARA Windows, MacOSX, MacX11, Linux, Irix, Solaris free biomolecules, multi-dimensional spectra

Automated assignment

Software OS Cost Notes
Bruker CMC structure elucidator Windows, MacOSX, Linux small molecules
ACD structure elucidator Windows request quote small molecules
PERCH NMR Software Tools Windows 3 month trial version small molecules
CYANA MacOSX, Linux, Irix, Compaq Alpha, AIX 600 Euro biomolecules
ARIA MacOSX, Linux, Irix free biomolecules
MARS MacOSX, Linux free proteins

Structure drawing, building and visualization

Software OS Cost Notes
ChemDraw Windows, MacOSX 2 week free trial, $350 2D structure drawing, property prediction, 3D energy minimisation, industry standard
ChemAxon MarvinSketch Windows, Mac, Linux free 2D structure drawing, property prediction, 3D energy minimisation
ACD Chemsketch Windows free for academics 2D structure drawing
PERCH NMR Software Tools Windows 3 month trial version focused on small molecules
Avogadro Windows, MacOSX, Linux free 3D visualization and editing, focused on small molecules
CcpNmr ChemBuild Windows, Linux free 3D editing, builds definitions for structure calculation software
Chimera Windows, MacOSX, Linux free 3D visualization, some editing, animations, displays MD trajectories, biomolecules, viruses
VMD Windows, MacOSX, Linux, Solaris free 3D visualization, displays MD trajectories, biomolecules
Pymol Windows, MacOSX, Linux $99/year for academics 3D visualization, animations, biomolecules, poor documentation
MolMol Windows, MacOSX, Linux free 3D visualization, biomolecules, NMR focus

Structure calculation

Software OS Cost Notes
CYANA MacOSX, Linux, Irix, Compaq Alpha, AIX 600 Euro biomolecules
Xplor-NIH Linux, Irix free biomolecules
AMBER any that has the compilers $400 any molecule
Dynamo MacOSX, Linux free biomolecules, comes with NMRPipe

Biomolecule relaxation analysis

Software OS Cost Notes
relax MacOSX, Linux free biomolecules
Bruker Dynamics Center Windows, MacOSX, Linux biomolecules

More specialized

Software OS Cost Notes
SMILE MacOSX, Linux free reconstruction of non-uniformly sampled spectra, requires NMRPipe
hmsIST MacOSX, Linux free reconstruction of non-uniformly sampled spectra, requires NMRPipe
MDD MacOSX, Linux free reconstruction of non-uniformly sampled spectra, requires NMRPipe
PALES Linux, Irix, Solaris free protein structural analysis with residual dipolar couplings
TALOS-N Windows, MacOSX, Linux, Irix, Solaris free prediction of protein torsion angles from chemical shifts
SPARTA+ Windows, MacOSX, Linux, Irix, Solaris free prediction of protein backbone and Cb chemical shifts from structures

Written by Brendan Duggan. Last modified 2022-Jul-22