Templates

Downloadable YAML templates for common workflows. Edit the input file paths and run simpnmr. For parameter descriptions, see Input Files.

Prediction template

Minimal configuration for pNMR prediction.

Download predict.yml

Fit template

Minimal configuration for susceptibility fitting.

Download fit.yml

Quick start

After downloading a template:

1. Update the file paths in the YAML.

2. Run the corresponding command:

simpnmr predict predict.yml
simpnmr fit_susc fit.yml