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 Thu Mar 07 2019 - 20:30:03 PST
