[AMBER] KeyError: 'MG'

From: Filipa Mendonša <filipa_de_mendonca.hotmail.com>
Date: Wed, 4 Mar 2020 17:00:33 +0000

Dear All,

I'm trying to refine the active center of my protein.
The active center has two MG ions, so I've tired to use the tutorial of MCPB.py.
However, when I try to run my model.in file, I have the folloying error:
What can I do to solve this problem?

*=======================Metal Site Information===================*

* *

******************************************************************

***Selected Metal ion MG is atom 20248 in residue 1259-MG

***Selected Metal ion MG is atom 20249 in residue 1260-MG

729-ASP.OD1 is in 2.8 Angstrom of or set bonded (in the input file) to (one of) these metal ions

***The following residues are in the Metal Site:

Residue 729-ASP

Residue 1259-MG

Traceback (most recent call last):

  File "/miniconda2/miniconda3/bin/MCPB.py", line 644, in <module>

    addred, lgchg, lgspin)

  File "/miniconda2/miniconda3/lib/python3.7/site-packages/pymsmt/mcpb/gene_model_files.py", line 1692, in gene_model_files

    totchg = totchg + chargedict[mol.residues[i].resname]

KeyError: 'MG'


Best Regards,
Filipa Mendonša

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Received on Wed Mar 04 2020 - 09:30:02 PST
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