• List of NMR software:


  • List of EPR software:

DeerAnalysis - A program for extracting distance distributions from dead-time free pulsed electron electron double resonance (DEER, PELDOR) data with Matlab.

MMM - An open-source program for visualization, inspection, and improvement of models of proteins and protein assemblies based on restraints from multiple experimental techniques.

BlochSolver - Educational program for visualization of magnetization vector trajectories.

Virtual EPR - A basic CW EPR spectrometer simulation with only one DPPH-like sample.

EasySpin - Simulating EPR spectra with Matlab (Windows, Linux, Mac).

SpecMan - Spectrometer control software for pulse EPR experiments.


  • List of software which can perform NMR DFT calculations:

CASTEP - uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles

ADF - Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo)

Quantum ESPRESSO - an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Gaussian - for electronic structure modeling

Please let us know of any new software that you think should be added to the list.