Hi all
Apologies for the non-ccp4 question - hopefully some of you who use CNS can
help me - I have a problem with anneal.inp in CNS:
When I run the anneal script for my structure containing novel ligand, the
program fails before the start of the torsion dynamics with no error message
- except SEGMENTATION FAULT at the bash commandline.
With "quiet" output, the last lines in the output file are:
ASSFIL: file /usr/local/CNS/cns_solve_1.1/libraries/toppar/torsionmdmods
opened.
MESSage=NORM
EVALUATE: symbol $MESSAGE_OLD_TMOD set to "NORM" (string)
ECHO=FALSe {OFF}
EVALUATE: symbol $ECHO_OLD_TMOD set to FALSE (logical)
NEXTCD: condition evaluated as false
Program version= 1.1 File version= 1.1
SELRPN: 0 atoms have been selected out of 4883
so the torsionmods routine (and everything before it) ran fine but the
torsion dynamics never started.
My pdb, mtf, top and par files all work fine for minimization so I don't
think there's anything wrong with them.
I have been using CNSv1.1 on this Linux machine for some time so it's not a
compile problem.
I can run the same routine on the same PC, from the same script, with the
same protein but with a different ligand and there's no fault.
Can anyone suggest a solution? I've tried just about everything short of
running the whole script manually from the command line!
Sincerely
Jean Watermeyer
