User Guide#
Install simpnmr and verify that the command-line interface is available.
Overview of prediction and susceptibility fitting workflows supported by simpnmr.
Detailed description of the YAML configuration format and available input blocks.
Description of generated output files and their structure.
Theoretical background underlying pNMR prediction and susceptibility fitting.
Common questions, caveats, and troubleshooting tips.
Quick start#
After installing simpnmr (see Installation), you can explore the command line interface:
simpnmr -h
simpnmr predict -h
simpnmr fit_susc -h
As a minimal example using a YAML configuration file:
simpnmr predict your_config.yml
For details of the available options and required input fields, see the Input YAML Files page.
Getting help#
If something does not work as expected, please:
Check the FAQ for answers to common questions and error messages.
See Bugs for how to report issues or unexpected behaviour.
If you would like to contribute fixes or new features, read Contributing.