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June 8, 2011 at 7:10 pm
#5738
Anonymous
Hello,
Sorry for the slow response to this.
Rocco’s comments on sampling are correct. With relax alone, generally more than 5-10 structures are overkill; if you want to best spend large amounts of computer time, then exploring larger conformational changes with looprelax is preferred.
Regarding the error, this is a minor bug in the ThreadingJob inputter. If you change the first line of the .ali file to read:
## FJ637 2h1q
(dropping the ‘.pdb’) then it should work.
-Frank DiMaio