Date: Thu, 23 Jun 2016 14:27:58 -0300
Dear, good afternoon.
At first his command is wrong from what I understand.
check this first.
Your .in file (not what you put into what looks like a pdb file)
It must contain a type structure:
MCPB.py -i 1OKL.in -s 1a
[image: Imagem intercalada 1]
See this appears demonstrated in the tutorial, as follows.
Did you see this?
[image: Imagem intercalada 2]
Regards,
Marcelo A. Chagas
Marcelo Andrade Chagas, MSc
(PhD student)
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
* http://lqcmm.qui.ufmg.br/
Departamento de Química da Universidade Federal de Minas Gerais - UFMG
Tel:(31)3409-5776
2016-06-23 13:19 GMT-03:00 Fabrício Bracht <fabracht1.gmail.com>:
> 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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