Dear David,
Thanks you so much for your answer.
Have a good day!!
Vince
2016-04-11 14:23 GMT+02:00 David A Case <david.case.rutgers.edu>:
> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 11 2016 - 17:00:06 PDT
