Dear All,
I am trying to run MCPB for my Zn and its active site residues. Also, It includes a hydroxyl group between two zinc ions.
So, I have mentioned both MOL.mol2 and OH.mol2 files in naa_mol2files (naa_mol2files MOL.mol2 OH.mol).
Then, I am getting this error. Kindly help me to solve this issue.
Thank you.
Traceback (most recent call last):
File "/hpc/m3/apps/amber/amber22/bin/MCPB.py", line 651, in <module>
gene_model_files(orpdbf, ionids, addres, addbpairs, gname, ff_choice,
File "/hpc/m3/apps/amber/amber22/lib/python3.10/site-packages/pymsmt/mcpb/gene_model_files.py", line 1690, in gene_model_files
totchg = totchg + chargedict['C' + mol.residues[i].resname]
KeyError: 'CMOL'
Best Regards,
Palanisamy
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Received on Fri Oct 13 2023 - 13:00:08 PDT
