Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Pending Job Start #393

Open hillaryhe opened 2 months ago

hillaryhe commented 2 months ago

Hello, I downloaded a protein structure from AlphaFold (PDB) and tried to use PDB2PQR but it gets stuck at "pending job start" for multiple days straight.

Bw Hillary

jbardhan commented 2 months ago

Hi Hillary,

Can you please attach the PDB file here? It's easier for me to debug if you can post it in this thread.

Thanks very much, Jay

hillaryhe commented 2 months ago

Hello Jay,

PDB file is not supported here and I can't upload it - is there another way I can send the file through?

Bw, Hillary

hillaryhe commented 2 months ago

Hello Jay, Sorry I didn't realize I could just send through emails - here it is. Thank you in advance!

Bw Hillary

Original Email

Sender:"Jaydeep Bardhan"< @.*** >;

Sent Time:2024/5/2 16:23

To:"Electrostatics/pdb2pqr"< @.*** >;

Cc recipient:"hillaryhe"< @. >;"Author"< @. >;

Subject:Re: [Electrostatics/pdb2pqr] Pending Job Start (Issue #393)

Hi Hillary,

Can you please attach the PDB file here? It's easier for me to debug if you can post it in this thread.

Thanks very much, Jay

— Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

jbardhan commented 2 months ago

Hi,

The email mechanism doesn't seem to work -- and that is news to me, sorry about that.

You should be able to upload it after renaming the file with a .txt extension, see attached. 1BNA.txt

Thanks very much, Jay

hillaryhe commented 2 months ago

Hello Jay, PRIP1 Alpha fold structure prediction.txt I hope it works.

Bw Hillary

hillaryhe commented 1 month ago

Hello, is there any update?