Simulating solution Mn(II) spectra - Garlic or Chili?

[a_camp19]

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.

[katarkon]

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

[Stefan Stoll]

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.