You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: