Comments (3)
cescgina
commented on August 23, 2024
Thanks for the data! Commit 41b14c4 should fix it. The problem was that it was not reading properly the ligand residue name, and putting the box center in the protein's center of mass.
from adaptivepele.
martimunicoy
commented on August 23, 2024
Great! Thanks a lot, @cescgina
from adaptivepele.
cescgina
commented on August 23, 2024
Since there has been no activity in a while, I'm closing this assuming there is no further problems. If not, feel free to open another issue.
from adaptivepele.
Related Issues (14)
- Requirement from PELE HOT 3
- OSERROR: File exists: './0/ligand_trajs' HOT 1
- TypeError: float argument required, not numpy.ndarray HOT 7
- IndexError: too many indices for array HOT 4
- Templetize report name HOT 1
- Restart MD from checkpoints does not take into account modified constraints HOT 1
- Future module missing when pip install with python2.7 HOT 1
- When the residue name is incorrectly specified the exception catch is no clear HOT 1
- Documentation on values and clustering condition difficult to understand HOT 1
- Clustering is done with spawning:independent and breaks if binding energy is not calculated HOT 4
- Equilibration error due to None in similarity column HOT 1
- Variable box radius for equilibration HOT 3
- Atom names containing ' cannot be used
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 adaptivepele.