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Hello Xiaogang--
>
> ????? I am trying to refine a crystall structure with one set of RDCs. In
> this refinement, I need to apply position restraints to keep the whole
> protein folded correctly. What I do was keep the the backbone atoms of the
> residues which have secondary structures in the postion of the original
> structure. The position restraints are applied as below:
> "
> from posDiffPotTools import create_PosDiffPot
> refRMSD = create_PosDiffPot("refRMSD",
> ??????????????????????????? "(resid 2:7 or resid 10:16 or resid 23:34 or
> resid 38:44 or resid 56:59 or resid 66:71) and (name CA or name N or name C)
> ",
> ??????????????????????????? pdbFile="ubnmr.pdb")
> refRMSD.setUpperBound(0)
>
> refRMSD.setScale(10000)
>
> potList.append(refRMSD)
> "
> ???? After the refinement, most secondary structure folded correctly. But
> several B strands do not folded well. I want to applied higher energy just on
> these residues which do not folded well. Thus I need to setup two set of
> position restraints like above, but with different energy. I do not know how
> to do that. Does anyone know how to do that?
>
how about:
refRMSD2 = create_PosDiffPot("refRMSD2",
"""other selection""",
pdbFile="ubnmr.pdb")
refRMSD2.setUpperBound(0)
refRMSD2.setScale(1e6)
potList.append(refRMSD2)
best regards--
Charles
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