Welcome to protex’s documentation!

Protex is an lightweight object-oriented python extension to easily enable bond breaking and formation in molecular dynamics simulations. It uses the fast and lightweight OpenMM package for the underlying molecular dynamics simulations.

Contents:

• Getting Started
  • Getting involved
  • User Guide
  • Installing Protex
  • Citation
• Quick Start Guide
• Detailed Example
  • Setup
  • Advanced Setup
• Use Cases
  • HPTS
• API Documentation
  • protex.system
  • protex.update
  • protex.testsystems
  • protex.reporter
  • protex.residue

Indices and tables

• Index

• Module Index

• Search Page