[Xplor-nih] alignment tensor

[Irina Nesmelova]

Hello,

I would greatly appeciate your helpful suggestions. We would like to use RDCs (only HN) in addition to NOEs to calculate the structure of symmetric dimer. I have already calculated NOE-based structures, and use them to estimate Da and R parameters using gridsearch.inp. However, the values I get depend very much on the starting values of Da and R. calcTensor.py gives me numbers different from those that I get by using gridsearch.inp. None of those numbers give me an improved structures, when I input them in anneal.py and energies increase significantly (up to 12000-20000 kcal/M). What can be the reason for this behavior?
Thank you,
Irina Nesmelova.

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