Good afternoon,
I've run into a hiccup using the MCPB.py program, and I can't figure out
how to proceed. I'm using it in order to develop some force constants for a
non-heme iron system. I've successfully completed step 1, and I have all
the necessary .log files from my Gaussian calculations. The next part where
I use step two in order to develop my .frcmod files seems to be where I'm
having issues.
When I run this command: MCPB.py -i 2fct_mcpb.in -s 2
I get the following error:
Traceback (most recent call last):
File "/home/ambikab/wils1872/software/anaconda3/bin/MCPB.py", line 582,
in <module>
ff_choice, gaff, frcmodfs, watermodel)
File
"/home/ambikab/wils1872/software/anaconda3/lib/python3.7/site-packages/mcpb/gene_pre_frcmod_file.py",
line 132, in gene_pre_frcmod_file
print('YES', atyp2 + massparms[atyp1], file=fmf)
KeyError: 'CL'
Based on this, it seems like it's having trouble finding my chloride .mol2
file, so it's probably a naming issue. I have tried to keep my naming
consistent across my various input files.
Attached are all of the inputs necessary for the calculation. Any
assistance would be greatly appreciated!
Best,
Hunter
--
Hunter Wilson
Chemistry PhD Student
General Chemistry Teaching Assistant
wils1872.umn.edu
Department of Chemistry
University of Minnesota- Twin Cities
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- application/octet-stream attachment: CL.mol2
- application/octet-stream attachment: FE.mol2
- application/octet-stream attachment: O2M.mol2
- application/octet-stream attachment: SUC.mol2
Received on Sun Dec 16 2018 - 13:00:03 PST
