UW-DNMR v0.3.0 (alpha)
Documentation on Read the Docs
UW-DNMR (Un-Windowed Dynamic NMR; pronounced "You Dee En Em Arr") is a Python implementation of the core features of WinDNMR by Hans Reich. The current goal is to replicate the features of WinDNMR and to provide a useful open-source application for Mac and Linux as well as Windows.
Features
Currently uw-dnmr can simulate the following systems for spin-1/2 nuclei:
- First-Order multiplets
- Non-quantum mechanical solutions for common second-order patterns:
- AB
- AB2
- ABX
- ABX3
- AA'XX'
- AA'BB'
- Second-order spin systems of up to 8 nuclei
- Dynamic NMR (DNMR) lineshapes for:
- two uncoupled nuclei
- two coupled nuclei
Installation
Installers for Mac (.dmg) and for Windows (.msi) can be found on the releases page.
Version History
See CHANGELOG.rst for the version history and a map towards Version 1.0.
Feedback
I welcome feedback on this project. Feel free to leave an issue on Github, or contact me by email (sametz@udel.edu).
Acknowledgements
Hans Reich (University of Wisconsin-Madison) kindly shared his original Visual Basic 6 code, which served as a guide to recreating the functionality and structure of WinDNMR.
The nmrsim
library provides the functions used to calculate the NMR lineshapes.
See the nmrsim project for details.