Comments (1)
sobolevnrm
commented on September 22, 2024
We do not currently support the Mn ion. You could try to add it to PDB2PQR using the instructions in the documentation; however, please be aware that this will only add the charge contribution to output PQR file and will not influence the titration process, etc.
from pdb2pqr.
Related Issues (20)
- Replace XML-format data files with YAML
- Too far hydrogen generated from "charmmgui corrected" pdb? HOT 3
- ValueError: 'P' is not in list HOT 2
- update docutils please?
- pdb2pqr modifies the chain names HOT 4
- Caculating electrrostatic potential over distance HOT 4
- inputget error on alphafold structures HOT 2
- Error in ligand processing HOT 2
- Release new version
- Update pkg_resources HOT 1
- Generate tests for amino acid naming HOT 1
- Non-integer residue charge with PEOEPB
- Upgrade Sphinx packages
- Error to process neutral Cter of ASN HOT 2
- What to do when I have multiple occupancies?
- Using pKa-ANI to compute titration states at a given pH? HOT 2
- pdb2pqr does not remove atoms as expected
- Pending Job Start HOT 6
- Ligand amide bond type not HOT 1
- Getting CRITICAL:Found gap in biomolecule structure for atom
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from pdb2pqr.