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Electrostatics
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pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Issue using APBS plugin on polysaccharides
#398
NoaBinnes
opened
1 week ago
0
HIP residues getting renamed to HI+ using the pip tool
#397
beta-sheet
closed
2 weeks ago
0
Getting CRITICAL:Found gap in biomolecule structure for atom
#396
Tonylac77
opened
1 month ago
0
Ligand amide bond type not
#394
and-tos
opened
2 months ago
1
Pending Job Start
#393
hillaryhe
opened
2 months ago
6
pdb2pqr does not remove atoms as expected
#392
CyberCatQ
opened
4 months ago
0
Adding pKa-ANI as an option to assign titratable states
#391
sastrys1
opened
4 months ago
4
Using pKa-ANI to compute titration states at a given pH?
#389
sastrys1
opened
4 months ago
2
What to do when I have multiple occupancies?
#388
mysecondnameisdanger
closed
4 months ago
0
Fix mol2 parsing
#387
nimijkrap
opened
5 months ago
1
Error to process neutral Cter of ASN
#386
micmar15sr
opened
5 months ago
2
Update Sphinx versions.
#385
sobolevnrm
closed
5 months ago
1
Upgrade Sphinx packages
#384
sobolevnrm
closed
5 months ago
0
Allow hexadecimal ATOM id
#383
SSchott
opened
6 months ago
0
Add tests for failed titration state naming
#382
sobolevnrm
closed
6 months ago
2
Non-integer residue charge with PEOEPB
#381
sobolevnrm
opened
6 months ago
0
Generate tests for amino acid naming
#380
sobolevnrm
closed
6 months ago
1
Version 3.6.2 release candidate
#379
sobolevnrm
closed
6 months ago
4
Update pkg_resources
#378
sobolevnrm
closed
6 months ago
1
Release new version
#377
sobolevnrm
closed
6 months ago
0
Error in ligand processing
#376
adventureneed
opened
6 months ago
2
inputget error on alphafold structures
#375
shaharsu
opened
6 months ago
2
Caculating electrrostatic potential over distance
#374
hanahg
opened
7 months ago
4
pdb2pqr modifies the chain names
#373
ndonyapour
opened
7 months ago
4
Fix `io.test_for_file` failing for editable installs
#372
sphuber
closed
8 months ago
1
update docutils please?
#371
pgbarletta
opened
9 months ago
0
Allow using hexadecimal ATOM id
#370
SSchott
closed
6 months ago
5
ValueError: 'P' is not in list
#369
GuhLelouch
opened
11 months ago
2
Too far hydrogen generated from "charmmgui corrected" pdb?
#368
jdandrade-gmx
opened
11 months ago
3
Replace XML-format data files with YAML
#367
sobolevnrm
opened
11 months ago
0
Warn about unused PROPKA options
#366
sobolevnrm
closed
1 year ago
1
Add code warnings and documentation about the --keep-protons option being ignored
#365
dargen3
closed
1 year ago
1
Fix broken link in "Other software docs"
#364
sobolevnrm
closed
1 year ago
1
Fix typo in visualization documentation
#363
sobolevnrm
closed
1 year ago
0
Validation of protonation states in the output PDB File
#362
samit1194
closed
1 year ago
1
Error message heavy atoms missing
#361
bakpaotlrasin
closed
1 year ago
1
producing pqr file for ligand only (not protein) - error message: ValueError: 'P' is not in list
#360
evelyne-deplazes
opened
1 year ago
5
Residues being renamed TER
#359
quockerwodger
closed
1 year ago
1
naming inconsistency with CHARMM
#358
pokhreln
opened
1 year ago
6
Pending job start
#357
axm8099
opened
1 year ago
4
chelation sites
#355
joaomcteixeira
closed
1 year ago
0
There are concatenated fields in PQR output
#353
wt12318
closed
1 year ago
1
Version 3.6.1 release candidate.
#352
sobolevnrm
closed
1 year ago
3
Update copyright to 2023.
#351
sobolevnrm
closed
1 year ago
2
Nathan/348
#350
sobolevnrm
closed
1 year ago
2
Release PDB2PQR 3.6.1
#349
sobolevnrm
closed
1 year ago
1
Fix broken PDB2PQR documentation
#348
sobolevnrm
closed
1 year ago
0
hydrogen atoms with zero radius ?!
#346
UnixJunkie
closed
1 year ago
1
PDB2PQR 3.6.0 release candidate.
#345
sobolevnrm
closed
1 year ago
2
Update copyright date to 2023
#344
sobolevnrm
closed
1 year ago
0
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