nmr-sims 0.0.1

A package for running basic NMR simulations.

nmr_sims

NMR simulations in Python by Simon.

Some rather simple simulations of basic NMR pulse sequences.

Everything uses the Zeeman basis in Hilbert space, so nothing too fancy is possible.

Currently have pulse-acquire and 2DJ code available.

If interested in checking it out, take a look at (and run) nmr_sims/experiments/pa.py and nmr_sims/experiments/jres.py for a couple of examples.

You can also run $python -m nmr_sims pa or $python -m nmr_sims jres from a terminal.

To install: Clone this repo, activate a venv, run pip install -e . when inside the repo's root directory. You might need to manually install numpy, scipy and matplotlib to the venv too, I haven't checked whether this is done automatically.