Tsjerk
commented
2 years ago No, not a bug. The GRO file format dictates a title, a number, so many lines of atom definitions as indicated by the number and then the box. (A more proper handling would have this raise an InvalidGroFormatError or so.)
This is caused when there is no box description in the GRO as the last line. Not sure if this is a bug...
insane -o system.gro -p topol.top -f ../em_dry.gro -d 7 -sol W -salt 0.157
Traceback (most recent call last): File "/home/bart/.virtualenvs/md/bin/insane", line 8, in
sys.exit(cli())
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/cli.py", line 164, in cli
sys.exit(main(sys.argv))
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/cli.py", line 145, in main
box) = core.old_main(argv, options)
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/core.py", line 1051, in old_main
tm = [ Structure(i) for i in options["solute"] ]
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/core.py", line 1051, in
tm = [ Structure(i) for i in options["solute"] ]
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/core.py", line 291, in init
self.box = groBoxRead(lines[-1])
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/core.py", line 98, in groBoxRead
b = [float(i) for i in a.split()] + 6[0] # Padding for rectangular boxes
File "/home/bart/.virtualenvs/md/lib/python3.8/site-packages/insane/core.py", line 98, in
b = [float(i) for i in a.split()] + 6 [0] # Padding for rectangular boxes
ValueError: could not convert string to float: '23481POPC'