Hi Gustavo,
Have you ever modified the $AMBERHOME/dat/leap/parm/gaff.dat or $AMBERHOME/dat/leap/parm/gaff2.dat file (depends on what you specified in the MCPB.py input file through the “gaff" variable, in default MCPB.py uses GAFF, i.e. will read the $AMBERHOME/dat/leap/parm/gaff.dat file).
-Pengfei
> On Mar 20, 2020, at 5:42 PM, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
>
> Hi all,
>
> I'm trying to parametrize a 2Fe-2S system with MCPB. The Gaussian
> calculations run OK (I believe), and now when I try the 2nd step I get this
> error message:
>
> mcpb]$ MCPB.py -i mcpb.in -s 2 2>&1 | tee mcpb_s2.log
>>
> [...]
>
>> ******************************************************************
>> * *
>> *===================Generate the Initial frcmod file=============*
>> * *
>> ******************************************************************
>> Traceback (most recent call last):
>> File "/apps/intel/2018.1.163/amber/16/bin/MCPB.py", line 575, in <module>
>> ff_choice, gaff, frcmodfs, watermodel)
>> File
>> "/apps/intel/2018.1.163/amber/16/lib/python2.7/site-packages/mcpb/gene_pre_frcmod_file.py",
>> line 54, in gene_pre_frcmod_file
>> Params = get_parm_dict(ffchoice, gaff, frcmodfs)
>> File
>> "/apps/intel/2018.1.163/amber/16/lib/python2.7/site-packages/lib/lib.py",
>> line 523, in get_parm_dict
>> parmdict2 = read_dat_file(parmf2)
>> File
>> "/apps/intel/2018.1.163/amber/16/lib/python2.7/site-packages/lib/lib.py",
>> line 382, in read_dat_file
>> raise pymsmtError('Error of reading the .dat file! Please check it
>> whether '
>> pymsmtexp.pymsmtError: Error of reading the .dat file! Please check it
>> whether it has different parameter types mixed in one section!
>
>
>
> Its meaning is unclear for me. I only found [this message](
> http://archive.ambermd.org/201611/0076.html) about a similar error from Nov
> 2016, but it had no answer. I don't know which ".dat" file it refers to,
> but I certainly don't have one in my directory. Does anyone here has
> experience with this? Any help is much appreciated.
>
> In case it helps, I attach the full log file here.
>
> Thanks,
> --
> Gustavo Seabra.
> <mcpb_s2.log>_______________________________________________
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Received on Fri Mar 27 2020 - 15:30:02 PDT
