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relax from a silent input file

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relax from a silent input file


I ran some abinition predictions and got a silent output file. Now I would like to refine them and thought it would be possible to do by providing the silent file as input to the relax executable. It fails with the following error:


protocols.jobdist.main: Silent Output Mode
protocols.jobdist.JobDistributors: Looking for an available job: 1 1 S_00000001 1
protocols.jobdist.main: Starting S_00000001_0001 ...
protocols.jobdist.main: Working on: S_00000001

ERROR: Illegal attempt to score with non-identical atom set between pose and etable
ERROR:: Exit from: src/core/scoring/etable/ line: 48

I can do it if I extract each of the abinitio predictions into a pdb and then run relax on it, but it looks from the help like this should work too. Any ideas?

Thanks a lot,

Thu, 2010-04-29 19:54

You've got a mismatch between the atom types of the protocol and the silent file. One is full-atom, one is centroid. I don't know which is which, but explore the full-atom flags to look for a fix.

Fri, 2010-04-30 06:49

Thanks! That was the problem.

Sat, 2010-05-01 16:17