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Description
This is the third time that I got this error:
!!!Words are ['-20.686', '-14.565', '73.460', '1.00', '0.00', 'H']
!!!Words are ['0.763-100.144', '103.052', '1.00', '0.00', 'O']
Traceback (most recent call last):
File "/ocean/projects/che240058p/tnguyenb/MotorRow/RUN_MOTORROW.py", line 11, in
production_xml, production_pdb = MR.main(input_pdb)
^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow.py", line 102, in main
state_fn, pdb_fn = self._run_step(state_fn, 5, nsteps=1250000, positions_from_pdb=pdb_fn) #2500 ps
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow.py", line 252, in _run_step
crds, prt_heavy, mem_heavy, lig_heavy_atoms = get_positions_from_pdb(positions_from_pdb, lig_resname='UNK')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow_utils.py", line 26, in get_positions_from_pdb
x = float(words[0])
^^^^^^^^^^^^^^^
ValueError: could not convert string to float: '0.763-100.144'
MotorRow_utils.py: line 25
words = line[30:].split()
Another similar case:
!!!Words are ['33.007', '-5.608', '96.934', '1.00', '0.00', 'H']
!!!Words are ['38.135-113.044', '71.634', '1.00', '0.00', 'O']
Traceback (most recent call last):
File "/ocean/projects/che240058p/tnguyenb/MotorRow/RUN_MOTORROW.py", line 11, in
production_xml, production_pdb = MR.main(input_pdb)
^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow.py", line 102, in main
state_fn, pdb_fn = self._run_step(state_fn, 5, nsteps=1250000, positions_from_pdb=pdb_fn) #2500 ps
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow.py", line 252, in _run_step
crds, prt_heavy, mem_heavy, lig_heavy_atoms = get_positions_from_pdb(positions_from_pdb, lig_resname='UNK')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/ocean/projects/che240058p/tnguyenb/MotorRow/MotorRow_utils.py", line 26, in get_positions_from_pdb
x = float(words[0])
^^^^^^^^^^^^^^^
ValueError: could not convert string to float: '38.135-113.044'