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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?" .<br>
<br>
Pavel.<br>
<br>
<br>
On 7/16/10 10:28 AM, Nathaniel Echols wrote:
<blockquote
cite="mid:AANLkTildXNyZIEx2CJzCrtZo3BVGxTB6DAt0zFdAWrcA@mail.gmail.com"
type="cite">On Fri, Jul 16, 2010 at 10:15 AM, Ed Pozharski <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:epozh001@umaryland.edu">epozh001@umaryland.edu</a>></span>
wrote:<br>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
But nothing will prevent the sum of the two occupancies to
exceed 1,<br>
right? But this may work in some cases.</blockquote>
<div><br>
</div>
<div>Good point - the additive effect of the conformers probably
wouldn't be considered, so both would be refined to something
like the total occupancy.</div>
</div>
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