Hi Hunter,
This is because you don’t have the mass parameter for atom type “CL”.
Change the atom type of CL in CL.mol2 to “Cl” (AMBER ff14SB has parameters for the atom type “Cl") and start over from the first step, then the problem will be solved.
Hope it helps,
Pengfei
> On Dec 16, 2018, at 3:48 PM, Hunter Wilson <wils1872.umn.edu> wrote:
>
> 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
> <CL.mol2><2fct_from_server_total_fixed.pdb><2fct_mcpb.in><FE.mol2><O2M.mol2><SUC.mol2>_______________________________________________
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Received on Fri Dec 21 2018 - 14:30:02 PST
