I have been following the AMBER tutorial on MCPB.py. Everything was going
smooth until the step:
* MCPB.py -i 1OKL.in -s 2 *
My system comprises of a Zinc metal bounded to 3 His residues and 2 water
molecules. While using the above command, the following error shows:
*==================Using the Seminario method to solve the
problem.Traceback (most recent call last): File
"/home/st/amber14/bin/MCPB.py", line 434, in <module> g0x) File
"/home/st/amber14/lib/python2.7/site-packages/mcpb/gene_final_frcmod_file.py",
line 309, in gene_by_QM_fitting_sem 'Force Field') File
"/home/st/amber14/lib/python2.7/site-packages/pymsmtmol/gauio.py", line 43,
in get_crds_from_fchk if (i > beginl) and (i < endl):UnboundLocalError:
local variable 'beginl' referenced before assignment*
So, I tried using the Empirical method (* MCPB.py -i 1OKL.in -s 2e*)
instead which worked quite well. However, since then I am unable to
calculate the RESP charges using MCPB.py. I even used the script in order
to overcome the bug as mentioned in your tutorial. But the final result of
the script is showing the same error which was shown before when I use the
command :
*MCPB.py -i 1OKL.in -s 2 *
And the error is:
****Generating the 1st stage resp charge fitting input file...***Generating
the 2nd stage resp charge fitting input file...***Doing the RESP charge
fiting...sh: 1: espgen: not foundsh: 1: resp: not foundsh: 1: resp: not
foundTraceback (most recent call last): File
"/home/st/amber14/bin/MCPB.py", line 461, in <module> premol2fs,
mcresname, 1, ionchgfix) File
"/home/st/amber14/lib/python2.7/site-packages/mcpb/resp_fitting.py", line
453, in resp_fitting chgs = read_resp_file('resp2.chg') File
"/home/st/amber14/lib/python2.7/site-packages/mcpb/resp_fitting.py", line
15, in read_resp_file fp = open(fname, 'r')IOError: [Errno 2] No such
file or directory: 'resp2.chg'*
Kindly help.
I have been stuck since long.
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Received on Wed Jul 31 2019 - 05:30:04 PDT
