Dear all, Sorry this might be another naive, non-ccp4 question~ I was trying to make a composite omit map with CNS, 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
