Ab initio Nuclear Magnetic Resonance file format

The purpose of this file format is to provide a complete archival and data processing format for the results of first principles calculation of NMR parameters.

You can read the draft specification here.

Feedback to Jonathan Yates (University of Oxford)

Codes that support the file format

Currently the following ab initio codes output computed magnetic resonance properties in the defined format:

Do you maintain an ab-initio code that computes magnetic resonance properties? Have you added output in this format? We'd love to hear!

Currently the following programs can take the format as input:

  • MagresView
  • MagresPython is a python module, including a parser, a library of useful magnetic resonance constants, and a converter from the old CASTEP magres file format. Documentation is available here.