When refmac encounters new ligand, the default behavior is to report it
in the log file and exit. But it also apparently creates the output
pdb-file (with coordinates the same as the input file). Is there some
way to change this behavior so that no output pb file is generated?
What I need is the reliable way to detect when refmac has failed (for
any reason - missing ligand cif, no test set, unit cell mismatch, etc).
So far I relied on the fact that upon failure it does not generate
XYZOUT, but this seems to be one situation when it does. I can still
detect it from inspecting the log file looking for the
"===> Error: New ligand has been encountered. Stopping now"
line, which is a bit more tedious. Are there any other situations when
the refinement failed but XYZOUT is nevertheless generated?
Cheers,
Ed.
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs
