QMRITools`JcouplingTools`
QMRITools`JcouplingTools`

MakeSpinSystem

MakeSpinSystem[name, freqs, jcoup] makes a spin system for jcoupling simulations. The with name is defined by the freqs of the nuclei and the jcoup values {{n1, nx}, j} between nuclei. MakeSpinSystem[{name,labs}, freqs, jcoup] same but each nuclei has a specific name, e.g.{"ATP", {"γ","α","β"}. MakeSpinSystem[name, freqs, jcoup, scales] same but each nuclei has a scale, default scales are 1. MakeSpinSystem[{name,labs}, freqs, jcoup, scales] same as alle before.

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