PDB File doesnt properly turn into topology with app.PDBFile
Posted: Thu Apr 18, 2024 7:36 am
Hello,
i am new to OpenMM, so if the fix is obvious please don't go too hard on me.
I created a PDB file with Avogadro, which works perfectly fine in VMD or PyMOL, but when i try to open it with app.PDBFile(), it somehow only loads two of the 33 Atoms??
I attached a screenshot of the python code which shows the problem, and also the PDB File i am talking about (only not saved as .pdb, since you cant upload that here)
Thank you very much, and best regards,
Dominik
i am new to OpenMM, so if the fix is obvious please don't go too hard on me.
I created a PDB file with Avogadro, which works perfectly fine in VMD or PyMOL, but when i try to open it with app.PDBFile(), it somehow only loads two of the 33 Atoms??
I attached a screenshot of the python code which shows the problem, and also the PDB File i am talking about (only not saved as .pdb, since you cant upload that here)
Thank you very much, and best regards,
Dominik