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composite omit problem

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  • mickoala
    Dear all, I was trying to make a composite omit map with CNS 1.2, but during torsion angle dynamics, it always reports an argument out of range ...
    Message 1 of 1 , Apr 2, 2008
      Dear all,

      I was trying to make a composite omit map with CNS 1.2, but during
      torsion angle dynamics, it always reports an "argument out of range"
      error like the following:

      ------------------ step= 5 at 0.02000 ps
      -----------------------------
      | E(kin)+E(total)=52920.147 E(kin)=234.290
      temperature=200.000 |
      | Etotal =52685.857 grad(E)=17.535 E(BOND)=79.376
      E(ANGL)=566.763 |
      | E(DIHE)=1157.267 E(IMPR)=122.802 E(VDW )=2908.858
      E(PVDW)=67.125 |
      | E(HARM)=3.348 E(XREF)=47780.318
      |
      -------------------------------------------------------------------------------
      TORMD: velocity rescaling (VSCAle) enabled
      -------------------------- Torsion Angle Dynamics
      -----------------------------
      WARNING: Velocities taken from last torsion angle dynamics step.
      -------------------------------------------------------------------------------
      TORMD3: number of degrees of freedom= 1179
      -------------------------- Initial Conditions
      ---------------------------------
      | E(kin)+E(total)=52765.760 E(kin)=175.717
      temperature=150.000 |
      | Etotal =52590.043 grad(E)=17.162 E(BOND)=79.634
      E(ANGL)=567.386 |
      | E(DIHE)=1158.107 E(IMPR)=122.945 E(VDW )=2897.021
      E(PVDW)=66.611 |
      | E(HARM)=3.382 E(XREF)=47694.956
      |
      -------------------------------------------------------------------------------
      NBONDS: found 80621 intra-atom interactions
      NBONDS: found 3240 symmetry-atom interactions
      %CHEVAL error encountered: argument out of range
      (CNS is in mode: SET ABORT=NORMal END)
      *****************************************************
      ABORT mode will terminate program execution.
      *****************************************************

      I have tried to increase the Torsion angle MD parameters, but while
      that solved the problem for one other similar structure (a mutant), it
      doesn't work for this structure I am talking about. I have two other
      similar structures with similar resolution (around 2.1A), R/Rfree
      (0.22/0.24) values and only differ by a couple of residues, and
      composite_omit_map was fine.

      Could anyone explain to me what went wrong during these torsion angle
      dynamics? How could I solve such problem?

      Thank you very much!

      best,
      melody
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