The OpenMM Tutorials

Getting Started

These tutorials will take you through the basics of using OpenMM to set up and run molecular dynamics simulations. If you are completely new to using OpenMM, working through these tutorials in order is the best place to start.

• Getting Started with OpenMM
• Loading Input Files and Reporting Results
• Building Systems from Scratch
• Selecting Values for Simulation Parameters

Beyond the Basics

Once you have familiarized yourself with the basics, consult these tutorials for examples of using OpenMM to perform more complex simulation tasks.

• Multistate Sampling 1: Replica Exchange
• Multistate Sampling 2: Expanded Ensemble
• Alchemical Free Energy Calculations
• Implementing a Coarse-Grained Polymer Force Field
• Nuclear Quantum Effects With RPMD and adQTB
• Replica Exchange Solute Tempering (REST)
• Simulating Conductive Electrodes with the Constant Potential Method
• Umbrella Sampling
• Machine Learning Potentials