Related Issues (20)
- [BUG?] Does the alanine dipeptide test system have a mixture of combining rules? HOT 5
- [BUG] Reduced triclinic boxes can't be used with OpenMM C++ API
- [BUG] AmberPrm reader reorders atoms when molecules are not contiguous in the file HOT 3
- [BUG] Mol2 parser element inference isn't robust
- Preserve PDB information when interconverting with RDKit
- Add support for reading Gromacs FEP topology files HOT 2
- [BUG] - Iron not recognised as a biological element
- Add square root, power etc to units HOT 2
- Not recognising amide bond? HOT 1
- [BUG] create_from_pertfile uses next instead of continue when skipping atoms that don't match the perturbation template HOT 2
- [BUG] Update cmake version as upcoming deprecation HOT 2
- Add "auto" constraints and then update tutorial HOT 1
- [BUG] sire.morph.create_from_pertfile doesn't assign different element properties to the end states
- [BUG] ForceFieldInfo sets incorrect cutoff from a TriclinicBox space HOT 8
- Add trajectory sorting function
- [BUG] mol.move().align() fails to align two proteins HOT 3
- GROMACS host requirement is breaking macOS CI HOT 4
- [BUG] GroTop parser fails when position restraint include directives are present HOT 2
- [BUG] AttributeError: 'EMLEEngine' object has no attribute 'get_forces' HOT 4
- [BUG] somd-freenrg.py fails with "Periodic box vectors must be in reduced form" HOT 5
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 sire.