Templates

Downloadable YAML templates for common workflows. Edit the input file paths and run simpnmr_x. 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-x predict predict.yml
simpnmr-x fit_susc fit.yml