ERROR 2021-02-22 20:07:56 local variable 'x_min' referenced before assignment
Traceback (most recent call last):
File "convert.py", line 611, in _save_lammps
lmp.save('{0}.input'.format(oname), system, nonbonded_style=args.get('lmp_settings'))
File "path/intermol/lammps/lammps_parser.py", line 52, in save
return parser.write(unit_set=unit_set, nonbonded_style=nonbonded_style)
File "path/intermol/lammps/lammps_parser.py", line 1162, in write
x_min, x_min + self.system.box_vector[0][0].value_in_unit(
UnboundLocalError: local variable 'x_min' referenced before assignment
Hi, I am having an issue converting my gromacs .gro and .top files to lammps. I used this command:
python convert.py --gro_in molecule.gro molecule.top --lammps
and received the following error message:
ERROR 2021-02-22 20:07:56 local variable 'x_min' referenced before assignment Traceback (most recent call last): File "convert.py", line 611, in _save_lammps lmp.save('{0}.input'.format(oname), system, nonbonded_style=args.get('lmp_settings')) File "path/intermol/lammps/lammps_parser.py", line 52, in save return parser.write(unit_set=unit_set, nonbonded_style=nonbonded_style) File "path/intermol/lammps/lammps_parser.py", line 1162, in write x_min, x_min + self.system.box_vector[0][0].value_in_unit( UnboundLocalError: local variable 'x_min' referenced before assignment
Perhaps I'm doing something wrong?
Thanks,
Greig