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Hello Andrew--
> Thanks for your response Dr. Schwieters. I'm running my restraints
> through the calcTensor.py script, however getRDCType is having problems
> picking up my methyl groups (THR methyl groups specifically). I was
> just going to add the following command to getRDCType:
>
> if re.search(r"CBCG2",cName):
> return 'CH'
>
> would you expect this to cause any problems?
>
That will pick up the correct gyromagnetic ratios and bond length. But I
think there's a factor of three which you'll have to watch out for. You
might best deal with this by introducing a new type CH3, and then in
recalculatePrefactors, introduce
Da_prefactor["CH3"] = 3*Da_prefactor["CAHA"]
best regards--
Charles
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