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Former Member
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Unit "cycling" during processing

The following work unit seemed to cycle at around the 2% completion mark. I eventually had to abort it. It's the first time I've seen something like this (but I am a newbie!) Is this unusual?

faah5691_ZINC19414274_xmdEq_1BDL_02
[Mar 23, 2009 3:20:51 PM]   Link   Report threatening or abusive post: please login first  Go to top 
Former Member
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Re: Unit "cycling" during processing

This can happen with AutoDock. It may be perfectly normal.

But you'll never know, you aborted it already.
[Mar 23, 2009 3:22:55 PM]   Link   Report threatening or abusive post: please login first  Go to top 
Sekerob
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Re: Unit "cycling" during processing

Watch the line graphics closely. For each docking multiple attempts are performed to find the best (lowest energy). Once the program is satisfied to have found it, it moves past the 2% point quite quickly till the next docking point where this exercise repeats, sometimes taking longer, sometimes sooner.


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[Mar 23, 2009 3:27:40 PM]   Link   Report threatening or abusive post: please login first  Go to top 
Former Member
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Re: Unit "cycling" during processing

Thanks for the replies.

It's very possible I aborted early then. It just seemed to be way out of line with the (admittedly small number of) units I've processed previously. I'll leave it alone next time!!
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[Mar 23, 2009 8:40:01 PM]   Link   Report threatening or abusive post: please login first  Go to top 
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