Coder Social home page Coder Social logo

Comments (4)

ehsanirani avatar ehsanirani commented on June 21, 2024 1

It would be good to hear the properties people are interested in. It would even be nice to pass arbitrary properties, but the issue is how to calculate them in the simulator to pass them to the interaction functions.

I guess you could also store orientations in the atom type, which would make them available in the interaction function, but then the question arises of how to update that property over the simulation.

One idea would be to allow the user to define and have multiple simulators. One could be a classic simulator, and the other one could take care of the additional atom properties. For example, one could define a simulator to just integrate over orientation. It would also be powerful to be able to give the atom-type properties as arguments to the simulator. This way, built-in integrators like Langevin could be used for updating orientation. I think JAX-MD gives you this freedom.

from molly.jl.

ehsanirani avatar ehsanirani commented on June 21, 2024

Related to this, have you considered designing the possibility of passing properties other than velocities in the future? For example, in many cases, particles can have orientations, and being able to pass this information to pairwise forces would open up many applications for Molly.jl in Active Matter and Granular Matter physics, for example.

from molly.jl.

jgreener64 avatar jgreener64 commented on June 21, 2024

It would be good to hear the properties people are interested in. It would even be nice to pass arbitrary properties, but the issue is how to calculate them in the simulator to pass them to the interaction functions.

I guess you could also store orientations in the atom type, which would make them available in the interaction function, but then the question arises of how to update that property over the simulation.

from molly.jl.

jgreener64 avatar jgreener64 commented on June 21, 2024

We may also want to think about passing the zero force/energy to these functions. At the minute there is a clunky setup where for forces we define the units in the struct and then strip the coordinates to get a zero vector. This means more setup and likely has performance implications.

from molly.jl.

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.