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Mon, 10/22/2012 - 17:04
#2
More selected wiggle
This would probably go a lot quicker if you did multiple wiggle areas at once. I know when i manually select all the cut-points and wiggle them all at the same time the score increase sooo much. maybe if you could pick like 5 or 10 of the worst areas to local wiggle at the same time. |
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The purpose of this script is to repair a very low scoring solution; such as might be produced after fixing cut points or doing a register shift. It use a combination of local wiggles, rebuilds, and side chain wiggles to improve the score from -478094 (or whatever) to something respectable like 9000 or so while maintaining the general structure of the protein.
The script doesn't terminate: quit when it doesn't seem to producing points at a reasonable rate. By that time the protein should be in a state where you can wiggle without it blowing apart.
1.1 : added workaround for initial scores < 1e6