Question about using MB-α for polarizability tensor of supercooled water

[Sang Gyun Noh]

Hello,

I am interested in using MB-α to calculate the polarizability of bulk supercooled water and, ultimately, to simulate Raman spectra for comparison with experimental measurements.

More specifically, I would like to generate bulk water trajectories using MB-pol and evaluate the full 3 × 3 polarizability tensor for each configuration using MB-α. My goal is to construct the corresponding polarizability time-correlation functions and calculate Raman spectra, particularly in the supercooled regime, so that the simulated spectra can be directly compared with our experimental results.

I have a few questions about MB-α:

1. Is MB-α currently available to external users, and if so, how can I obtain the model or code?
2. Is MB-α implemented as part of MBX or another MB-pol-related package, or is it distributed separately?
3. Is MB-α expected to remain reliable in the supercooled-water regime, for example around 230–270 K?

I would greatly appreciate any guidance on how to access and use MB-α, as well as any references or example calculations that would be useful for this purpose.

Thank you very much for your help