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
WARNING:Residue GLU A 9 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 16 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 36 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 37 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 9 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 16 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 36 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 37 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
CRITICAL:2.120000000000001 deviates by 0.120000000000001 from integral, exceeding error tolerance 0.001
CRITICAL:Giving up.
Traceback (most recent call last):
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 801, in main_driver
results = non_trivial(
^^^^^^^^^^^^
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 714, in non_trivial
raise ValueError(charge_err)
ValueError: 2.120000000000001 deviates by 0.120000000000001 from integral, exceeding error tolerance 0.001
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\Users\nathanbaker\venvs\pdb2pqr\Scripts\pdb2pqr.exe\__main__.py", line 7, in <module>
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 838, in main
if main_driver(args) == 1:
^^^^^^^^^^^^^^^^^
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 811, in main_driver
raise RuntimeError from err
RuntimeError
The text was updated successfully, but these errors were encountered:
Running
with PDB2PQR 3.6.1 generates the error
The text was updated successfully, but these errors were encountered: