Skip to content

Issues: Electrostatics/pdb2pqr

New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

50 Open 221 Closed
50 Open 221 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Error on charge computation for Residue ACE A 0 in Protein 1U19
#428 opened Feb 20, 2025 by yaideltg
No .pqr file ouput generated [PDB2PQR]
#426 opened Jan 19, 2025 by meowboon
Problem with whitespace in PQR file
#425 opened Jan 11, 2025 by sobolevnrm
2
Update build system to fail more quickly
#424 opened Dec 30, 2024 by sobolevnrm
6
Issue with Zn ion coordination residues in PDBtoPQR
#408 opened Nov 25, 2024 by SavanaMaria
Ligand parameterization
#401 opened Oct 27, 2024 by LucianoPenaTejo
Protonation of nonstandard residues not occurring
#399 opened Jul 23, 2024 by HeheHahaHoHoHo
2
Issue using APBS plugin on polysaccharides
#398 opened Jun 25, 2024 by NoaBinnes
Getting CRITICAL:Found gap in biomolecule structure for atom
#396 opened May 21, 2024 by Tonylac77
Ligand amide bond type not
#394 opened May 2, 2024 by and-tos
1
Pending Job Start
#393 opened May 2, 2024 by hillaryhe
6
pdb2pqr does not remove atoms as expected
#392 opened Mar 4, 2024 by CyberCatQ
Using pKa-ANI to compute titration states at a given pH?
#389 opened Feb 20, 2024 by sastrys1
2
Error to process neutral Cter of ASN
#386 opened Jan 24, 2024 by micmar15sr
2
Non-integer residue charge with PEOEPB
#381 opened Jan 1, 2024 by sobolevnrm
@sobolevnrm
Error in ligand processing
#376 opened Dec 13, 2023 by adventureneed
2
inputget error on alphafold structures
#375 opened Dec 8, 2023 by shaharsu
2
Caculating electrrostatic potential over distance
#374 opened Nov 29, 2023 by hanahg
4
pdb2pqr modifies the chain names
#373 opened Nov 28, 2023 by ndonyapour
4
ValueError: 'P' is not in list
#369 opened Aug 4, 2023 by GuhLelouch
2
Too far hydrogen generated from "charmmgui corrected" pdb?
#368 opened Jul 24, 2023 by jdandrade-gmx
3
Replace XML-format data files with YAML
#367 opened Jul 17, 2023 by sobolevnrm
producing pqr file for ligand only (not protein) - error message: ValueError: 'P' is not in list
#360 opened May 10, 2023 by evelyne-deplazes
5
naming inconsistency with CHARMM
#358 opened Apr 20, 2023 by pokhreln
@sobolevnrm
8
Pending job start
#357 opened Apr 16, 2023 by axm8099
4
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.