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to gmx_MMPBSA
[INFO ] Using topology conversion. Setting radiopt = 0...
[INFO ] Building Normal Complex Amber topology...
File "/home/bbb/miniconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in <module>
sys.exit(gmxmmpbsa())
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa
app.make_prmtops()
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 548, in make_prmtops
self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 118, in buildTopology
tops = self.gmxtop2prmtop()
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 478, in gmxtop2prmtop
com_top = self.cleantop(self.FILES.complex_top, self.indexes['COM']['COM'])
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 765, in cleantop
rtemp_top = parmed.gromacs.GromacsTopologyFile(ttp_file.as_posix())
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/gromacstop.py", line 251, in __init__
self.read(fname, defines, parametrize)
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/gromacstop.py", line 289, in read
for line in f:
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/_gromacsfile.py", line 44, in __iter__
for line in self._handle:
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/_cpp.py", line 175, in __iter__
self._ppcmdmap[cmd](self, args)
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/_cpp.py", line 30, in wrapper
return func(self, args)
File "/home/bbb/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/_cpp.py", line 288, in _pp_include
raise PreProcessorError('Could not find %s' % includefile)
PreProcessorError: Could not find LIG.itp
Exiting. All files have been retained.