Hello. I am trying to follow the MCPB.py tutorial for parameterizing the
metal center on an enzyme. The metal center is comprised of a Copper atom
bonded to 2 histidines. One of these His, is linked to the metal in a
non-standard way, so I have treated is like the LIGAND in the tutorial.
I have followed the tutorial exactly as it is, only, when I get to the
MCPB.py command "MCPB.py -i Myprotein.pdb -s 1a", I get the following error.
*Traceback (most recent call last): File
"/home/fabricio/amber16/bin/MCPB.py", line 562, in <module> premol2fs,
cutoff, watermodel, 2, largeopt, sqmopt, smchg, lgchg) File
"/home/fabricio/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
line 1745, in gene_model_files ionids, chargedict, lgchg, outf,
watermodel, largeopt, sqmopt) File
"/home/fabricio/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
line 1441, in build_large_model chargedict, IonLJParaDict, largeopt)
File "/home/fabricio/amber16/lib/python2.7/site-packages/msmtmol/gauio.py",
line 156, in write_gau_mkf chg = int(round(chargedict[ionname],
0))KeyError: 'C'*
What would KeyError:'C' mean?
Any help here would be nice.
Thank you
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Received on Thu Jun 23 2016 - 09:30:02 PDT
