[AMBER] Error in Step two of MCPB

From: Sodiq Waheed <sowaheed.mtu.edu>
Date: Wed, 30 Oct 2019 08:15:04 -0400


I am using the MCPB.py to prepare my parameter for the Fe center. After the
completion of all the three Gaussian calculations, I decided to proceed
with step two of MCPB i.e. MCPB.py -i MCPB.in -s 2, but I keep getting the
below errors:

"Traceback (most recent call last):
  File "/usr/local/amber18/bin/MCPB.py", line 657, in <module>
    ff_choice, gaff, frcmodfs, watermodel)
line 54, in gene_pre_frcmod_file
    Params = get_parm_dict(ffchoice, gaff, frcmodfs)
  File "/usr/local/amber18/lib/python2.7/site-packages/pymsmt/lib.py", line
529, in get_parm_dict
    parmdict3 = read_frcmod_file(i)
  File "/usr/local/amber18/lib/python2.7/site-packages/pymsmt/lib.py", line
447, in read_frcmod_file
    lndict[lnlist1[-1]] = (lnlist2[-1]+1, tln)
IndexError: list index out of range"

I have tried my best to check all my files and also went ahead to start the
process again but I keep getting the same error, even after the new
Gaussian calculations. Could you please help me out?

Thank you,

Best regards,
AMBER mailing list
Received on Wed Oct 30 2019 - 05:30:03 PDT
Custom Search