WIP, Package that converts MD trajectories to relaxation results. Currently works well for pure water at room temps.

Sources :

1. P. M. Singer, D. Asthagiri, W. G. Chapman, and G. J. Hirasaki, “Molecular dynamics simulations of NMR relaxation and diffusion of bulk hydrocarbons and water”, J. Magn. Reson. 277, 15–24 (2017).
2. P. M. Singer, D. Asthagiri, Z. Chen, A. Valiya Parambathu, G. J. Hirasaki, and W. G. Chapman, “Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons”, J. Chem. Phys. 148, 164507 (2018).
3. D. Asthagiri, W. G. Chapman, G. J. Hirasaki, and P. M. Singer, “NMR 1H-1H dipole relaxation in fluids: Relaxation of individual 1H-1H pairs versus relaxation of molecular modes”, J. Phys. Chem. B 124, 10802–10810 (2020).