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Can I use minimized 3D structures from other software and have HNMR Predictor calculate a set of J-values different from what your 3D optimization algorithm predicts?

April 26, 2017CALCULATE different hnmr minimized predictor Software structures

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Can I use minimized 3D structures from other software and have HNMR Predictor calculate a set of J-values different from what your 3D optimization algorithm predicts?

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Yes, just save the new set of co-ordinates from the other software as a MOL file. Import it to HNMR Predictor and then select Calculate Spectrum. The Karplus equation which is used to determine the J coupling will take the new (x,y,z) values into account.