nmr_sims: NMR Simulations

This is a python package to facilitate simulating liquid-state NMR experiments. The capabilities are fairly limited:

• All simulations are performed using Hilbet space Cartesian basis sets

• Isotropic chemical shift and scalar coupling are the only interactions supported

• No relaxation model is provided

Perhaps more sophiostication will be added to a later version, but I cannot guarantee this.

This documentation is farily sparse at the moment. Hopefully you can get up-and-running by looking at the Setting Up a Simulation page, and subsequently the descriptions of the various modules in the Reference.

Contents:

• Setting Up a Simulation
  • Defining the Spin System
  • Running a Simulation
• Reference
  • nmr_sims.experiments
  • nmr_sims.nuclei
  • nmr_sims.spin_system

Indices and tables

• Index

• Module Index

• Search Page