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Hello Helene--
>
> Hi every one
> I have launched calculations with RDCs (two media, peg and phage) on my
> protein. Since my protein has 4 modules, with some of them being mobiles,
> I have used up to 8 tensors. (assuming every module was behaving
> independently), or only 2 tensors (assuming that the protein is completely
> rigid). All calculations converge, with more or less violations, but the
> the calculations made under the rigid assumption. (not surprising). But my
> problem is the following:
>
> Numbering of my protein begins at 355 and finish at 626.
>
> I have hence introduced the tensors in the pdbfile as ANI 700, ANI 701,
> ..., 707. (if necessary)
> and in the RDC restraints filesas well. But I have the feeling that I may
> have skipped something somewhere, and that the software hence still makes
> calculations with tensors numbered 500, 501...
That *shouldn't* matter- the distinct pseudoatom residue names is
supposed to take care of this. However, to properly renumber things,
create an VarTensor object (for the alignment tensor) like
from varTensorTools import create_VarTensor, addAxisAtoms
ten=create_VarTensor("ten-double",axis=addAxisAtoms(resid=999))
rdc = create_RDCPot("rdc","rdc.tbl",ten)
>
>
> Hence, I really have the impression that somewhere, I did something wrong
> in the calculation.
>
Please let me know if this clears up your problem.
best regards--
Charles
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