Question for the NMR/Internet enthusiasts out there:
Do you know of an online calculator that calculates the dihedral angles from the coupling constants using the modified Karplus equation (Haasnoot et al.)? There are several sites that have calculators which do the opposite, namely calculate the J from the dihedral angle using the modified Karplus. Also the calculator has to use the modified Karplus, which has six parametrized terms that depend on substituents.
Suggestions will be strongly savoured.
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There is a calculator at www.stenutz.eu/conf/jhh.html that allows you to calculate the angle(s) corresponding to a J-value. Use with care!
ReplyDelete(The result is only valid is the torsion is rigid)