Hi everyone,
I'm sorry if you got this message duplicated. I have sent it last week to
the users' list, but it got no answers, so I assume it passed unnoticed
there.
I'm trying to build a system with an Fe2+ center, and using OPC water. The
manual states that, in AmberTools 22, MCPB.py should be compatible with OPC
water.
However, when trying to build the system with OPC water, I get
the following message:
<--
$ MCPB.py -i MCPB.in -s 1
[...]
Totally there are 105 atoms in the large model.
Totally there are 450 electrons in the large model.
Traceback (most recent call last):
File "/opt/miniconda3/envs/AmberTools22/bin/MCPB.py", line 651, in
<module>
gene_model_files(orpdbf, ionids, addres, addbpairs, gname, ff_choice,
File
"/opt/amber/current/lib/python3.7/site-packages/pymsmt/mcpb/gene_model_files.py",
line 1909, in gene_model_files
build_large_model(mol, reslist, lmsresids, lmsresace, lmsresnme,
lmsresgly,
File
"/opt/amber/current/lib/python3.7/site-packages/pymsmt/mcpb/gene_model_files.py",
line 1600, in build_large_model
IonLJParaDict = get_ionljparadict(watermodel)
File
"/opt/amber/current/lib/python3.7/site-packages/pymsmt/mol/element.py",
line 325, in get_ionljparadict
IonLJParaDict.update(diljpara2)
UnboundLocalError: local variable 'diljpara2' referenced before assignment
-->
If I just replace the OPC model by TIP3P in the water_model line, it works
just fine.
Was anyone else successful in building the model with OPC waters? (If
anyone wants, I can send sample files to reproduce the error).
Thanks,
--
Gustavo Seabra.
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Received on Mon Oct 17 2022 - 09:30:03 PDT
