[phenixbb] Ensemble refinement, starting water structure and alternative conformations

[Tom Burnley]

Hi,

The waters are moved / re-picked during ensemble refinement so it's not
necessary remove them in the input structure.

Cheers,

Tom


On 19 August 2013 11:08, Joseph Noel <noel at salk.edu> wrote:

> Is it important (or at least useful) to remove any waters before
> initiating ensemble refinement wherein the waters are located in what is
> obvious electron density for alternative conformations of side chains?
> Would the presence of such waters possibly result in ensemble refinement
> NOT modeling the alternative conformations?
>  ______________________________________________________________________________________
> Joseph P. Noel, Ph.D.
> Arthur and Julie Woodrow Chair
> Investigator, Howard Hughes Medical Institute
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> The Salk Institute for Biological Studies
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