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i have 10 simulations , i do g_cluster to each one and then i do g_confrm
whith the most populated clusters<br>
and , these is the table:<br>
<br>
1 2 3 4
5 6 7 8 9
10<br>
1 *<br>
2 0.255333 *<br>
3 0.384980 0.268161 *<br>
4 0.363748 0.356637 0.312702 *<br>
5 0.364454 0.291378 0.168395 0.360910 *<br>
6 0.304329 0.362637 0.352839 0.224768 0.350295 *<br>
7 0.395214 0.427625 0.373925 0.340693 0.329041 0.264797 *<br>
8 0.395720 0.347483 0.315446 0.462918 0.295911 0.384215 0.404703<br>
9 ? ? ? ? ? ? ?<br>
10 0.269739 0.224798 0.375789 0.433382 0.349531 0.403248 0.452217
0.382978<br>
<br>
<br>
<br>
<br>
Kay Gottschalk wrote:<br>
<blockquote type="cite"
cite="mid357F3FA0-C31F-11D7-9223-000393BB411E@weizmann.ac.il">I'd do much
more than ten structures. Do as many as you can in a reasonable time and
afterwards cluster the results! You cannot expect your system to converge
so easily... <br>
On Thursday, July 31, 2003, at 02:00 AM, Osmany Guirola Cruz wrote: <br>
<br>
<blockquote>that was the problem in my simulation at 1000K my ten final
structures are quite diferent after the SA. <br>
<br>
Xavier Periole wrote: <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<!-- Arial --><font size="-1">Yop, sorry I meant 1000 K. 10000 K is way too
much.</font> <br>
<br>
<!-- Arial --><font size="-1">Marco is right. With 11 residues it is unlikely
that your peptide has a unique</font> <br>
<!-- Arial --><font size="-1">conformation in solvent. It probably explore
different conformations with diffenrent</font> <br>
<!-- Arial --><font size="-1">probabilities.</font> <br>
<br>
<!-- Arial --><font size="-1">How did you generate your 10 structures with
Modeler. I thought it needed a</font> <br>
<!-- Arial --><font size="-1">template !! And what isthe point of doing an
SA on a specific conformation ?</font> <br>
<!-- Arial --><font size="-1">You loose it at 1000K anyway !!</font> <br>
<!-- Arial --><font size="-1">I did some thing similar where I generated
100 conf from SA with an implicit</font> <br>
<!-- Arial --><font size="-1">solvent (faster) and after that I made clusters
of them.</font> <br>
<br>
<!-- Arial --><font size="-1">XAvier</font> <br>
<br>
<br>
<br>
<br>
</blockquote>
Dr. Kay-E. Gottschalk <br>
Department of Biological Chemistry <br>
Weizmann Institute of Science <br>
Tel: ++972-8-9343639 <br>
Herzl St. 1 <br>
Rehovot 76100 <br>
Israel <br>
<br>
</blockquote>
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