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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

  1. Installation
  2. Spin system specification
  3. Relaxation theory parameters
  4. Chemical kinetics parameters
  5. Basis set specification
  6. Kernel functions
  7. Kernel utilities
  8. Kernel contexts
  9. Built-in experiments
  10. Miscellaneous functionality
  11. Optimal control module
  12. Hyperfine shift module
  13. Tensor train module
  14. Appendix A: internal tolerances
  15. Appendix B: spin state indexing
  16. Appendix C: literature citations
  17. Appendix D: kernel data structures
  18. Appendix E: experiment parameters
  19. Appendix F: expert-level options

Getting started guides

  1. Simple liquid state NMR simulations
  2. Protein NMR simulations
  3. Pseudocontact shift analysis
  4. Tensor trains

Q&A and support

  1. Spinach developer team
  2. Frequently asked questions
  3. Matlab configuration advice
  4. Spin dynamics lecture course
  5. Support forum