Unknown coordinates error during SA

Philippe Benas benas at ibmc.u-strasbg.fr
Mon Aug 26 06:22:59 EST 1996


In article <4virch$h3o at dart.cc.purdue.edu>, barani at dart.cc.purdue.edu says...
>
>
>
> Anyone has an explanation how this error can occur? 
> It occurs only after reaching a higher temperature during
> simulated annealing. Thanks.
>
Hi,

This often occurs when there're strong distorsions in the structure, typically 
after having over-refined coordinates and forced some part of the polypeptidic 
chain to go in a wrong way. Have a look on your first maps, check loops and 
turns especially those connecting strands from a beta sheet.

Just for note, do not forget to change time step during SA if you're heating 
higher than 3000°K.

Good luck





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