Hi, I would do it as you suggested by "list of list" architecture, the outer loop would correspond to the loop over spins and the inner loop over the interactions. to sum up, here are the suggested changes in the __init__() method (class Mf, file mf.py) currently it is necessary to load for all spins one unit vector for xh one bond length for xh one gyromagnetic ratio of attached nucleus (proton) one csa this needs to be changed to: list of units vectors over all dipole-dipole interactions and two unit vectors for CST (this correspond to two axially symmetric chemical shielding tensors to which the asymmetric chemical shielding tensor can be decomposed) list of bond lengths list of gyromagnetic constants of attached nuclei two "csa" corresponding to mentioned CST tensors mentioned above
Best regards Pavel
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