Hi,
Can someone help me out with this problem???
Thanks in advance,
Satyajit
On Fri, Mar 8, 2019 at 9:59 AM SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
wrote:
> Dear Amber Users,
> I am modelling a sulfonamide bound enzyme using
> MCPB.py. As the tutorial is exactly on this class of inhibitor so it helps
> me a lot. There is no problem in PDB, Gaussian and fingerprint modeling
> files generation. But the problem follows the next step although I have
> converted the final Gaussian .chk file from the Freq calculation to .fchk
> file. I have checked mailing list related to this problem but didn't get
> much of help. I have used 2e and 2s as step number but the problem
> sustains. Please help.
>
> The error that I am getting:
> ******************************************************************
> * *
> *===================Generate the Initial frcmod file=============*
> * *
> ******************************************************************
> Traceback (most recent call last):
> File "/home/srabani/Downloads/amber14/bin/MCPB.py", line 441, in <module>
> gaff, frcmodfs, watermodel)
> File
> "/home/srabani/Downloads/amber14/lib/python2.7/site-packages/mcpb/gene_pre_frcmod_file.py",
> line 37, in gene_pre_frcmod_file
> Params = get_parm_dict(ffchoice, gaff, frcmodfs)
> File
> "/home/srabani/Downloads/amber14/lib/python2.7/site-packages/pymsmtlib/lib.py",
> line 427, in get_parm_dict
> parmdict3 = read_frcmod_file(i)
> File
> "/home/srabani/Downloads/amber14/lib/python2.7/site-packages/pymsmtlib/lib.py",
> line 269, in read_frcmod_file
> dihparms = readdih(dihparms, line)
> File
> "/home/srabani/Downloads/amber14/lib/python2.7/site-packages/pymsmtlib/lib.py",
> line 157, in readdih
> has_pero = [abs(int(i.strip().strip('.'))) for i in has_pero]
> ValueError: invalid literal for int() with base 10: '-3.0'
>
>
> Thanks in advance,
> Satyajit
>
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Received on Wed Mar 13 2019 - 21:30:02 PDT
