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You can optimise the geometry with eLBOW. One of the most frequent
problems is the quality of the input. The better chemical
representation of the molecule, the better eLBOW will work. GIGO.<br>
<br>
If you are able, send me the input file directly and I'll help you with
the optimisation.<br>
<br>
Nigel<br>
<br>
On 4/27/10 11:09 AM, r n wrote:
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<div>Hi all<br>
<br>
I do have crystal structure of my ligand and trying to optimise the
geometry using phenix.elbow.<br>
It entirely rotate one of the ring bond to other side and in result of
breaking the ring geometry.<br>
Ring contain sulphur and other heavy metal.<br>
<br>
Is it any way to optimize with current geometry in phenix.elbow so that
it wont ruin the molecule?<br>
Thanks<br>
ram<br>
<br>
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<pre class="moz-signature" cols="72">--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : <a class="moz-txt-link-abbreviated" href="mailto:NWMoriarty@LBL.gov">NWMoriarty@LBL.gov</a>
Fax : 510-486-5909 Web : CCI.LBL.gov</pre>
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