mosdef-hub / forcefield_perfluoroethers Goto Github PK
View Code? Open in Web Editor NEWfoyer force field for perfluoroethers
forcefield_perfluoroethers's People
Contributors
Stargazers
Watchers
forcefield_perfluoroethers's Issues
Miniconda MD5 Hash mismatch in travis builds
Should be an easy fix.
Add link to paper in README
10.1021/acs.jpcb.7b00891
Can't type Zdol
Running the main testing script fails on Zdol. The error is that there is no defined bond between pfpe_161 and opls_160, classes CF and CT respectively. The CF-CF parameters are the same as CT-CT in the main OPLS-AA file, so I guess I could just set this one to those values?
forcefield_perfluoroethers/PFEs.xml
Line 40 in caf13fd
https://github.com/mosdef-hub/foyer/blob/b8442f55ab1a936dbd1b2ba9ba58677c2c30fb93/foyer/forcefields/oplsaa.xml#L1028
opls_180 missing in NonBondedForces section
opls_180 is missing in non-bonded forces section. So, no parameters can be inferred.
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.