NMR Software

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

Processing

SoftwareOSCostNotes
TopSpinWindows, MacOSX, CentOSFree to academicscomprehensive, 1D..6D processing, not so intuitive
mNovaWindows, MacOSX, Linux45 day free trial1D,2D processing
iNMRWindows, MacOSXunlimited free 30 minute trials1D,2D,3D processing
ACD Spectrus ProcessorWindowsfree 30 day trial1D,2D processing
PERCH NMR Software ToolsWindows3 month trial versionfocused on small molecules
SpinWorksWindowsfree1D,2D processing
NMRPipeWindows XP, MacOSX, Linux, Irix, Solarisfreefocused on multi-dimensional processing, enforces understanding, requires comfort with command line
NMRFxWindows, MacOSX, Linuxfreefocused on multi-dimensional processing, essentially graphical version of NMRPipe
Rowland NMR ToolkitMacOSX, Linux, AIX, ALTIXfreeprovides linear prediction, maximum entropy, non-uniforrmm sampling reconstruction methods

Analysis

SoftwareOSCostNotes
TopSpinWindows, MacOSX, CentOSFree to academicscomprehensive, better for small molecules than biomolecules
mNovaWindows, MacOSX, Linux45 day free trialsmall molecules, spectra prediction, 1H auto assign
iNMRWindows, MacOSXunlimited free 30 minute trialssmall molecules, spin system simulation, multiplet fitting
PERCH NMR Software ToolsWindows3 month trial versionsmall molecules, 1H spectra prediction
NMRFAM-SparkyWindows, MacOSX, Linuxfreemainly biomolecules, multi-dimensional spectra, easy to learn
CcpNmr AnalysisWindows, MacOSX, Linuxfreemainly biomolecules, multi-dimensional spectra, powerful, steep learning curve
NMRFx ViewerWindows, MacOSX, Linuxfree, suggested $590biomolecules, multi-dimensional spectra
CARAWindows, MacOSX, MacX11, Linux, Irix, Solarisfreebiomolecules, multi-dimensional spectra

Automated assignment

SoftwareOSCostNotes
Bruker CMC structure elucidatorWindows, MacOSX, Linuxsmall molecules
ACD structure elucidatorWindowsrequest quotesmall molecules
PERCH NMR Software ToolsWindows3 month trial versionsmall molecules
CYANAMacOSX, Linux, Irix, Compaq Alpha, AIX600 Eurobiomolecules
ARIAMacOSX, Linux, Irixfreebiomolecules
MARSMacOSX, Linuxfreeproteins

Structure drawing, building and visualization

SoftwareOSCostNotes
ChemDrawWindows, MacOSX2 week free trial, $3502D structure drawing, property prediction, 3D energy minimisation, industry standard
ChemAxon MarvinSketchWindows, Mac, Linuxfree2D structure drawing, property prediction, 3D energy minimisation
ACD ChemsketchWindowsfree for academics2D structure drawing
PERCH NMR Software ToolsWindows3 month trial versionfocused on small molecules
AvogadroWindows, MacOSX, Linuxfree3D visualization and editing, focused on small molecules
CcpNmr ChemBuildWindows, Linuxfree3D editing, builds definitions for structure calculation software
ChimeraWindows, MacOSX, Linuxfree3D visualization, some editing, animations, displays MD trajectories, biomolecules, viruses
VMDWindows, MacOSX, Linux, Solarisfree3D visualization, displays MD trajectories, biomolecules
PymolWindows, MacOSX, Linux$99/year for academics3D visualization, animations, biomolecules, poor documentation
MolMolWindows, MacOSX, Linuxfree3D visualization, biomolecules, NMR focus

Structure calculation

SoftwareOSCostNotes
CYANAMacOSX, Linux, Irix, Compaq Alpha, AIX600 Eurobiomolecules
Xplor-NIHLinux, Irixfreebiomolecules
AMBERany that has the compilers$400any molecule
DynamoMacOSX, Linuxfreebiomolecules, comes with NMRPipe

Biomolecule relaxation analysis

SoftwareOSCostNotes
relaxMacOSX, Linuxfreebiomolecules
Bruker Dynamics CenterWindows, MacOSX, Linuxbiomolecules

Molecular dynamics/docking

SoftwareOSCostNotes
GROMACSWindows, MacOSX, Linuxfree to academicsany molecule
HADDOCKWebserver, MacOSX, Linuxfree to academicsmainly biomolecule and biomolecule/ligand interaction

More specialized

SoftwareOSCostNotes
SMILEMacOSX, Linuxfreereconstruction of non-uniformly sampled spectra, requires NMRPipe
hmsISTMacOSX, Linuxfreereconstruction of non-uniformly sampled spectra, requires NMRPipe
MDDMacOSX, Linuxfreereconstruction of non-uniformly sampled spectra, requires NMRPipe
PALESLinux, Irix, Solarisfreeprotein structural analysis with residual dipolar couplings
TALOS-NWindows, MacOSX, Linux, Irix, Solarisfreeprediction of protein torsion angles from chemical shifts
SPARTA+Windows, MacOSX, Linux, Irix, Solarisfreeprediction of protein backbone and Cb chemical shifts from structures