On Mon, Apr 11, 2016, Vasantha Kumar wrote:
>
> I have calculated nmr structures using GB model igb=5.
> I have 10 best models representing low rmsd fluctuation. Now I have to
> refine those structures in explicit solvent (TIP3PBOX). My question is,
> instead of performing 10 models individual refinement in water, could I
> perform only one refinement on average structure from 10 above models.?
You can do whatever you want :-). But in the literature, using explicit
solvent in NMR refinement generally refers to carrying out an explicit
solvent calculation on *each* of the models you plan to report (e.g. the 10
"best" models in this case, as I understand you.)
...dac
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Received on Mon Apr 11 2016 - 05:30:03 PDT
