Error: powder averaging for isotropic hamiltonian

[Chitrak]

Hi,

I am trying to simulate the ROCSA experiment for recoupling CSA under magic-angle spinning. I keep getting the following error:

"Powder averaging is requested for an isotropic Hamiltonian".

Could you tell me what that means and what I should be doing?


Thanks,
Chitrak.

[Mikhail Veshtort]

Hi Chitrak,

The program tells you that the Hamiltonian you specified for your simulation is isotropic. That means that it does not depend on the orientation of the molecule or crystallite. So there is nothing to powder average over. That would be like computing a powder average in a typical liquid-state experiment (where only chemical shifts and j-couplings are present).

Mikhail

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[Chitrak Gupta]

Hi Mikhail,

Thanks a lot for your help.

Chitrak.

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Chitrak Gupta
Graduate Teaching Assistant
Department of Chemistry and Biochemistry
The Ohio State University
Columbus, OH
United States of America