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This manual goes through Spinach input structures in the order that most people would be preparing their inputs. Because the library keeps evolving, it is always a good idea, before using a function, to look into the source code for any extra options that might not have made it here yet – the code was written to be very readable and is extensively commented. To bring up the source code of a function, click on its name and press Ctrl‐D (Windows) or Shift-Cmd-D (Mac).
Please have a good look inside the examples directory – it is likely that a calculation of your type is already there and may be used as a template. With very non‐standard calculations, it may be a good idea to send an email to Ilya Kuprov, we are always interested in expanding the example set and would write a template for you. Likewise, if you had written something that may be of general usefulness to other people, send it to us – we would integrate it into Spinach and make sure it is preserved and maintained.
If you are using Spinach, please do not forget to cite our papers -- citation count is the primary indicator that allows us to secure the funding to keep this project going.
Spinach Documentation
- Installation
- Spin system specification
- Relaxation theory parameters
- Chemical kinetics parameters
- Basis set specification
- Kernel functions
- Kernel utilities
- Kernel contexts
- Built-in experiments
- Miscellaneous functionality
- Optimal control module
- Hyperfine shift module
- Tensor train module
- Appendix A: internal tolerances
- Appendix B: spin state indexing
- Appendix C: literature citations
- Appendix D: kernel data structures
- Appendix E: experiment parameters
- Appendix F: expert-level options
Getting started guides
- Simple liquid state NMR simulations
- Protein NMR simulations
- Pseudocontact shift analysis
- Tensor trains