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