Trouble running the example file

[GKBlueBoT-sys]

Hello. I was running the example pentane.pdb file, but upon entering the wSterimol [[id 1, id 3, id 4, id 5],[id 3, id 4, id 5, id 2]], id 1, id 3 line, it shows the following error:
Traceback (most recent call last): File "D:\pymol\wSterimol\mopac example\wSterimol.py", line 28, in wSterimol if optimisation(directory, walltime, verbose, setup_path): File "D:\pymol\wSterimol\mopac example\optimisation.py", line 72, in optimisation message = " %-30s" % (filesplit[0]+".out") +" %12.6f" % out.ENERGY AttributeError: 'getoutData' object has no attribute 'ENERGY'
Does this have something to do with the setup.ini file? Is the setup file read automatically? I tried setting OPTIMISATION to NO, but the error keeps repeating,

Thanks in advance!

[thtugwell]

Also having this issue. Was anyone ever able to resolve this?

[Shun-chem]

It seems this problem comes from the update made in MOPAC2016. This wSterimol program uses "TOTAL ENERGY" value in the output file from MOPAC (*.out), but the current version of MOPAC2016 does not report this value with the default setting. To make this value outputted from MOPAC, one can rewrite the line 80 in the prepare_file.py to

lines.append("%s charge=%s %s\n" DISP% (setup.SE, setup.charge, setup.scf) )

so that proper input file for MOPAC is made by the wSterimol program.