[AMBER] MCPB.py Modelling Question

From: Hunter Wilson <wils1872.umn.edu>
Date: Sun, 16 Dec 2018 14:48:07 -0600

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)
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!


Hunter Wilson
Chemistry PhD Student
General Chemistry Teaching Assistant
Department of Chemistry
University of Minnesota- Twin Cities

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Received on Sun Dec 16 2018 - 13:00:03 PST
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