On Thu, Jul 15, 2010 at 3:27 PM, Ed Pozharski <span dir="ltr"><<a href="mailto:epozh001@umaryland.edu">epozh001@umaryland.edu</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Am I missing something or the only way to get this done is to refine<br>
twice - once only for ligand occupancy, and then for the rest of the<br>
model.<br>
<br>
And what if total occupancy of the ligand is unknown? Is there a way to<br>
allow sum(occ) to be anywhere between 0 and 1?</blockquote><div><br></div><div>I may be wildly off base here, but if you give each conformation a different residue number as well as different altlocs, and set the occupancies below 1, won't this remove the sum constraint? It's a little clumsy, but you just need to change the residue numbers back before you deposit in the PDB.</div>
<div><br></div><div>-Nat</div></div>