Error in core/scoring/methods/VDW_Energy.cc line: 169

Member Site › Forums › PyRosetta › PyRosetta – General › Error in core/scoring/methods/VDW_Energy.cc line: 169

Viewing 1 reply thread
  • Author
    Posts
    • May 31, 2012 at 6:13 pm #1291
      Anonymous

        When i run the set vdw for the score function: scorefxn.set_weight(vdw, 1.0) and then attempt to score a pose scorefxn(pose) i get a fatal error in the VDW_Energy. When VDW is set to 0 it goes away. The scorefxn was working fine until I added a proline to my AA sequence.
        I receive the following after running scorefxn(pose)
        Etable 53 46 1 8
        error: Fatal Error in VDW_Energy
        error: Exit from: core/scoring/methods/VDW_Energy.cc line: 169

        Any suggestions for how to solve this problem and what values should be used to set the scorefxn would be greatly appreciated.

      • May 31, 2012 at 6:47 pm #7166
        Anonymous

          VDW is used in centroid mode only. Are you using a fullatom pose? You want fa_rep, fa_intra_rep, and fa_atr for van der Waals energies for fullatom poses.

        • May 31, 2012 at 8:52 pm #7167
          Anonymous

            Thank-you. We will look at this. – This did help a lot and we are now able to use the pyRosetta scripts.

        • Author
          Posts
        Viewing 1 reply thread
        • You must be logged in to reply to this topic.