Welcome to cp2kmdpy’s documentation!

Overview

cp2kmdpy is tool for initializing and running molecular dynamics simulations in CP2K. cp2kmd uses mBuild, a MoSDeF tool for generating molecular structures and mosdef_cp2k_writer for generating input files.

Contents:

• 1. Installation
  • 1.1. Conda environment
• 2. CP2K installation
  • 2.1. Installation using package manager
  • 2.2. Installation from source
• 3. Molecule optimization
  • 3.1. Molecule_optimization class
  • 3.2. Running molecule optimization
  • 3.3. Example
• 4. Running molecular dynamics
  • 4.1. MD class
  • 4.2. Running molecular dynamics
  • 4.3. Examples
• 5. Examples
  • 5.1. Dioxygen NVT MD

Indices and tables

• Index
• Module Index
• Search Page