Hi,
You need to provide more details so people can at least try to
reproduce the problem.
First of all, you don't say what version of AmberTools you are using
but based on the paths printed in your message it's version 14, which
is several years out of date. Please update to the latest version of
AmberTools (
http://ambermd.org/AmberTools.php).
Second, can you provide the *exact* chain of commands you used that
resulted in the error? Based on the error message itself it seems that
MCPB.py encountered a floating point number (3.0) where it expected an
integer. However, it's possible this is a bug that is fixed in the
latest version of MCPB.py, so try upgrading first.
-Dan
On Thu, Mar 14, 2019 at 12:19 AM SATYAJIT KHATUA
<satyajitkhatua09.gmail.com> wrote:
>
> 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 Thu Mar 14 2019 - 05:30:03 PDT
