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--></style><title>Re: grouped occupancy
definitions</title></head><body>
<div>Hi Pavel,</div>
<div><br></div>
<div>I'm digging in docs and list serv but could not find out, and
figured you probably know faster.</div>
<div><br></div>
<div>I need to make an<font face="Courier" color="#000000">
occ.params</font> file for some groups of non adjacent side
chains which interact with each other, and associated waters.</div>
<div><br></div>
<div>1) How do I select ACs</div>
<div>2) How do I constrain water occupancies so that their Q + that of
coupled protein atomes does not exceed 1. If I match the
AC flags for the waters and side chains will this take care of
it.</div>
<div><br></div>
<div>e.g. if residues 2 and 21 have coupled ACs and waters 101 and 102
move in when residue 21 is in one of its ACs how would I define
below?</div>
<div><br></div>
<div><font face="Courier" color="#000000">refinement {<br>
refine {</font></div>
<div><font face="Courier" color="#000000">
occupancies {</font></div>
<div><font face="Courier" color="#000000"><br></font></div>
<div><font face="Courier" color="#000000">
constrained_group {<br>
selection = chain A and
resseq 2</font></div>
<div><font face="Courier"
color="#000000"> selection =
chain A and resseq 21</font></div>
<div><font face="Courier"
color="#000000"> selection =
chain W and resseq 101</font></div>
<div><font face="Courier"
color="#000000"> selection =
chain W and resseq 102</font></div>
<div><font face="Courier"
color="#000000"> </font></div>
<div><font face="Courier" color="#000000"> }<br>
}</font></div>
<div><br></div>
<div>Thanks !!!</div>
<x-sigsep><pre>--
</pre></x-sigsep>
<div><font face="Times" color="#000000"><br></font></div>
<div><font face="Times"
color="#000000"
>+++++++++++++++++++++++++++++++++++++++++++++++++++++++</font></div>
<div><font face="Times" color="#000000"><br></font></div>
<div><font face="Times" color="#000000">Mark Mayer Ph.D.</font></div>
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