Giter Club home page Giter Club logo

mudslide's People

Contributors

colinschiltz avatar smparker avatar sriz1 avatar

Stargazers

 avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar

Watchers

 avatar  avatar  avatar  avatar  avatar

mudslide's Issues

Line 16 of tracer.py

Error code no module named 'mudslide.util' that stops the download of mudslide.

Excited-state QM/MM

Get mudslide ready for excited-state QM/MM simulations.

One of the challenges is that Turbomole currently only computes point charge forces from a single electronic density. That means QM/MM can only run in a mode where only one excited-state force is computed at a time. Thus, mudslide needs to be extended to pass the active state to the model.

  • QM/MM for the ground state
  • pass active state information to model.compute() function through one of the keyword arguments
  • update $exopt datagroup to compute the correct state
  • keep track of which excited-state is being computed when populating model._force
  • check that excited-state forces include point charge terms by finite difference

Recommend Projects

  • React photo React

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

  • Vue.js photo Vue.js

    ๐Ÿ–– 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. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

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 โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.