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<DIV><FONT face="Courier New" size=2>Hi Everybody,</FONT></DIV>
<DIV><FONT face="Courier New" size=2>when trying energy minimization I got some
problems with converge - this is good described in many posts - and - here is my
special problem - with the potential energy: mdlog gives output</FONT></DIV>
<DIV><FONT size=2><FONT face="Courier New"></FONT></FONT> </DIV>
<DIV><FONT size=2><FONT face="Courier New">...</FONT></FONT></DIV>
<DIV><FONT size=2><FONT
face="Courier New">>Step Time
Lambda Annealing</FONT></FONT></DIV>
<DIV><FONT size=+0><FONT face="Courier New"
size=2>>34
34.00000 0.00000 0.00000</FONT></DIV>
<DIV><FONT face="Courier New" size=2></FONT> </DIV>
<DIV><FONT face="Courier New" size=2>>Stepsize too small (5.82077e-007
nm)Converged to machine precision, </FONT></DIV>
<DIV><FONT face="Courier New" size=2>>but not to the requested precision
(2000)</FONT></DIV>
<DIV><FONT face="Courier New" size=2>>Steepest Descents did not converge in
35 steps </FONT></DIV>
<DIV><FONT face="Courier New" size=2>>Potential Energy =
-1.#IND0e+000</FONT></DIV>
<DIV><FONT face="Courier New" size=2>>Maximum force:
1.15159e+007</FONT></DIV>
<DIV><FONT face="Courier New" size=2>...</FONT></DIV>
<DIV><FONT face="Courier New" size=2></FONT> </DIV>
<DIV><FONT face="Courier New" size=2>This should not be ok, but how can I change
this?</FONT></DIV>
<P><FONT face="Courier New" size=2>Thanx in advance</FONT></P>
<P><FONT face="Courier New" size=2>Ulf</FONT></P></FONT></BODY></HTML>
<PRE>
______________________________________________________________
Dr. Ulf Strijowski
Gesellschaft f. biotechnologische Forschung
NG Konform. Protein-Ligand-Interaktion
Mascheroder Weg 1
D - 38124 Braunschweig
Tel +49 (0) 531 / 6181-790
ulf.strijowski@gbf.de
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