relax from a silent input file

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  • This topic has 2 replies, 2 voices, and was last updated 14 years ago by Anonymous.
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    • #613
      Anonymous

        Hi,

        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/EtableEnergy.cc 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,
        Julian

      • #4438
        Anonymous

          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.

        • #4439
          Anonymous

            Thanks! That was the problem.

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