Hi Tiffani,
It seems there was something wrong with the PDB or mol2 file. Can you send me the MCPB.py input file and also the PDB, mol2 and frcmod files referred in the MCPB.py input file? I can help to do a check. If you want to keep your files confidential, you can send an independent email to me.
Kind regards,
Pengfei
> On Jul 25, 2016, at 1:05 PM, Tiffani Rovira <tiffanirovira.gmail.com> wrote:
>
> Hi,
>
> When we created the input file and send it, we received an error:
>
> File "/opt/amber16/bin/MCPB.py", line 562, in <module>
> premol2fs, cutoff, watermodel, 2, largeopt, sqmopt, smchg, lgchg)
> File "/opt/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
> line 1742, in gene_model_files
> bdedatms, libdict, autoattyp)
> File "/opt/amber16/lib/python2.7/site-packages/mcpb/gene_model_files.py",
> line 1319, in build_standard_model
> attype = libdict[resname + '-' + atname][0]
>
> Someone knows what that it mean?
>
>
> Thanks,
>
> Perfil público*https://es.linkedin.com/in/tiffanirovira
> <https://es.linkedin.com/in/tiffanirovira>*
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Received on Tue Jul 26 2016 - 07:30:02 PDT
