EasySpin forum

Prof. Stoll,
I am looking to simulate the CW-EPR spectra for a Mn(II) S = 5/2 complex in a series of solutions of different viscosities. Prior studies suggest the rotational correlation times to be 1-100 ns through the different solutions. I am wondering if Garlic or Chili would be the better program for the simulations? Is one better suited for a specific range of correlation times? Ideally I would like to simulate all of the viscosity points using the same method. I am approximating the spin to be S = 1/2 for these simulations when I would simulate with Chili for simplicity. I am happy to share my code or provide additional information if it helps. Thanks.

The best way is using garlic() for preliminary calculations and then chili() for confirmation either refinement.

garlic uses a perturbative approach that is accurate only for fast correlation times, whereas chili works over all time scales. I recommend comparing the two for your system and time scale, and then use garlic only if it gives results very close to what chili gives.