Code Monkey home page Code Monkey logo

Comments (5)

summeraz avatar summeraz commented on July 22, 2024

Related to this, it would be nice to have our unit tests cover bonds/angles/torsions for small molecules in addition to atom types.

from foyer.

chrisiacovella avatar chrisiacovella commented on July 22, 2024

Related to this, not every group of atoms, necessarily will have parameters. E.g., a quartet of atoms might not have a dihedral force associated with it in all force fields. As a specific case, most of our CG forcefields do not have dihedrals.

So, say for dihedrals, does the code "count" (for the purposes of an output file) the number of quartets found, or number of quartets found that have matching parameters?

Descriptive warnings would of course be good and help when defining new forcefield files.

from foyer.

chrisiacovella avatar chrisiacovella commented on July 22, 2024

It appears that it does "count" the matches, and will only give errors if bonds are missing parameters. So my previous comment isn't an issue.

from foyer.

ctk3b avatar ctk3b commented on July 22, 2024

This should be pretty straightforward to implement. Anyone have time to do this in the near future?

from foyer.

summeraz avatar summeraz commented on July 22, 2024

Resolved in #155

from foyer.

Related Issues (20)

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo 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.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.