Comments (2)
ctk3b
commented on August 17, 2024
Hey @msoroush, sorry it's taken so long to get to this but I believe we've fixed the issues in the script you sent (it should work if you use the most up to date foyer and mbuild master branches).
Could you sent us a more specific script that does all the parameterization that you want and what should in theory be in the final output file(s)?
from foyer.
mattwthompson
commented on August 17, 2024
Closed via mosdef-hub/mbuild#508; mbuild can write out a PAR file from a parmed structure
from foyer.
Related Issues (20)
- Improper dihedral coefficients in oplsaa.xml HOT 7
- The General Forcefield will not work with GMSO dev branch. HOT 1
- Foyer not working when installed using `conda` but works with `mamba` HOT 4
- Dihedrals not found HOT 13
- deep copy in nbfix doesn't preserve all structure attributes
- CI stops running because tests are using too much memory. #1090
- Update Github action
- Failed Docker build HOT 1
- Error when foyer is imported HOT 9
- Failing CI tests on main
- Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer HOT 2
- Sigma value for alcohol hydrogen in OPLSAA xml HOT 1
- Contradictory info about supported versions of Python HOT 4
- Quickstart example fails HOT 4
- Support for LAMMPS, NAMD, etc.? HOT 2
- Missing atom types opls_798 <--> opls_899 HOT 1
- Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file HOT 1
- Foyer 2.0 Release Discussion
- Add ruff to pre-commit
- FoyerError: Found no types for atom 0 (16).
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 foyer.