Jerome
If you are using a PDB file without hydrogens, there can often be
ambiguous bonding assignments so it can be better to add hydrogens or
use a "better" chemical input like SMILES, Mol2 etc that explicitly
states the bonding. You can also use REEL to define bond orders and
run eLBOW.
Either way, send me the input file (off list) and I'll take a look.
Nigel
On Fri, Mar 11, 2011 at 11:15 AM, Jerome Nwachukwu
Hi all: For some reason, phenix.elbow converts a specific double-bond (C=C) in my ligand to a single bond (C-C) and therefore generates a wrong .cif file. Is there away to avoid or correct this problem? Thank you, -Jerome
Jerome C. Nwachukwu, PhD Kendall Nettles' Lab Dept. of Cancer Biology The Scripps Research Institute-Florida 130 Scripps Way, 2C1 Jupiter, FL 33458
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