[phenixbb] Duration of a phenix.elbow run
Dirk
dirk.reiter at uni-tuebingen.de
Wed Jul 1 14:43:52 PDT 2009
Hi,
I'm trying to create restraints for a carbohydrate ligand using
phenix.elbow. If I run it without the --opt command everything works
fine, but I'm not completely happy with the geometry of my ligand after
refinement. I tried to get an optimized cif by using --opt command, but
the program just runs up to the following output:
MoleculeClass : H:38 C:23 N: 1 O:19 (PDB format)
81 atoms
83 bonds
151 angles
238 dihedrals
--------------------
Time Energy delta E RMS Max Step size
and then nothing happens for several hours. Does the optimization needs
such a long time and if I let it run overnight (or perhaps longer) I
will get an output or is something going wrong?
The input is a pdb (I tested several) and I tried both the stable phenix
release (1.3) and the current version (1.4).
Any help would be very appreciated
Thanks
Dirk
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