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.
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.
- Selecting Values for Simulation Parameters
- Coarse-Grained Polymer
- Alchemical free energy calculations
- Beta-2-adrenergic receptor (B2AR) membrane protein simulation with CHARMM
- HSP90 with ADP:Mg2+ simulation
- Histone methyltransferase simulation with a multisite water model (TIP4P-Ew)
- Histone methyltransferase simulation with multisite Zn2+ structural ions
- Run a REST simulation
- Umbrella Sampling
- Nuclear Quantum Effects With RPMD and adQTB
