PDB File doesnt properly turn into topology with app.PDBFile

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Dominik St. Pierre
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Joined: Thu Apr 18, 2024 7:28 am

PDB File doesnt properly turn into topology with app.PDBFile

Post by Dominik St. Pierre » 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
Attachments
1E4Mcyclohexane.pdb.txt
(5.03 KiB) Downloaded 105 times
Bildschirmfoto vom 2024-04-18 16-31-00.png
See topology and positions output at the very bottom
Bildschirmfoto vom 2024-04-18 16-31-00.png (405.33 KiB) Viewed 1029 times

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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: PDB File doesnt properly turn into topology with app.PDBFile

Post by Peter Eastman » Thu Apr 18, 2024 12:18 pm

Every atom in a residue is required to have a unique name. Because your atoms are all named either "H" or "C", it assumes they are alternate locations for the same two atoms rather than different atoms.

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Dominik St. Pierre
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Joined: Thu Apr 18, 2024 7:28 am

Re: PDB File doesnt properly turn into topology with app.PDBFile

Post by Dominik St. Pierre » Sun Apr 21, 2024 11:59 am

Thank you so much!!!

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