Open lvckyv opened 3 months ago
This is related to topology formatting... could you please share the topology files?
of course sir. this is the link for the topology things. Thanks in advance (https://drive.google.com/drive/folders/16zEHA03_09Xd6ZY4wQWYzlkQPB_Qgp6z?usp=sharing)
My Question is...
Helloo.. I have run a simulation for a protein-ligand complex using amber99SB force field(amber 99 for protein,acpype for ligand) in GROMACS and when I tried to run gmx_MMPBSA it gave me this error, can someone help me T_T Building Normal Complex Amber topology... File "/home/linux/anaconda3/envs/gmx_MMPBSA/bin/gmx_MMPBSA", line 8, in
sys.exit(gmxmmpbsa())
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa
app.make_prmtops()
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 682, in make_prmtops
self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 125, in buildTopology
tops = self.gmxtop2prmtop()
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 555, in gmxtop2prmtop
com_top = self.cleantop(self.FILES.complex_top, self.indexes['COM']['COM'])
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 843, in cleantop
rtemp_top = parmed.gromacs.GromacsTopologyFile(ttp_file.as_posix())
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/parmed/gromacs/gromacstop.py", line 346, in init
self.read(fname, defines, parametrize)
File "/home/linux/anaconda3/envs/gmx_MMPBSA/lib/python3.9/site-packages/parmed/gromacs/gromacstop.py", line 450, in read
name, num = line.split()
ValueError: too many values to unpack (expected 2)
Exiting. All files have been retained.