After thinking on this some more (thanks jetlag), I believe I have a (relatively clean) solution in mind. It will take me 3-5 days to implement, so I will do it once I have those spare 3-5 days. The upper limit for the sum of occupancies of present conformers will be determined automatically and it will set individually (per involved residue group - ensemble of conformers) as constraint target for the sum. Thanks Ed for stimulating discussion -:) I'm sure once it's available this will raise another waive of questions like "why the sum of occupancies of my alternative conformers is not 1?" .

Pavel.

On 7/16/10 10:28 AM, Nathaniel Echols wrote:

On Fri, Jul 16, 2010 at 10:15 AM, Ed Pozharski <[email protected]> wrote:

But nothing will prevent the sum of the two occupancies to exceed 1,
right? But this may work in some cases.

Good point - the additive effect of the conformers probably wouldn't be considered, so both would be refined to something like the total occupancy.
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