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.
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Received on Fri Mar 20 2020 - 15:00:02 PDT
