Welcome to RiD-kit’s documentation!

Rid-kit is a python package for enhanced sampling via the RiD (Reinforced Dynamics) method.

Important

The project Rid-kit is licensed under GNU LGPLv3.0.

Contents

• Use Rid-kit with Local k8s
  • Installation of dflow and rid-kit
  • Configuration of Computational Environment
  • Prepare machine configuration JSON.
  • Prepare rid configuration JSON.
  • Get Started!
• Prepare files for simulations
  • For Gromacs simulation
  • For Lammps simulation
• Configure simulations
  • Overall Settings
  • CV setting
  • ExploreMDConfig
  • SelectorConfig
  • LabelMDConfig
  • Train
  • Full Examples of rid.json
• Configure machine resources
  • Local machine and Bohrium cloud
  • Slurm machine
• Download files from simulation
• Configure mcmc dimension reduction
• Installation of environment on Slurm
  • Configuration of computation environment
• Installation with DeepMD potential support
  • Configuration of computation environment
  • Install the DeepMD-kit’s C++ interface
• Trouble Shooting
  • Installation
  • Submit
  • Configure minikube enviroment
• Rid API
  • rid package

Indices and tables

• Index

• Module Index

• Search Page