Chardi Shahiya
unread,Feb 5, 2023, 5:06:10 AM2/5/23Sign in to reply to author
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to gmx_MMPBSA
File "/home/chardi/miniconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in <module>
sys.exit(gmxmmpbsa())
File "/home/chardi/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa
app.make_prmtops()
File "/home/chardi/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/chardi/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 116, in buildTopology
self.gmx2pdb()
File "/home/chardi/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 436, in gmx2pdb
self.resi, self.resl, self.orderl = res2map(self.indexes, self.complex_str)
File "/home/chardi/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/utils.py", line 558, in res2map
for e in value['num']:
TypeError: string indices must be integers
Exiting. All files have been retained.