FlexMD

FlexMD is a Python library for flexible multi-scale molecular dynamics simulation, developed by Rosa E. Bulo, Christoph Jacob, Stefano Borini, Tao Jiang, Jelle Boereboom, Stanislav Simko, and Hans van Schoot.

• Basic philosophy and intended usage
• FlexMD functionality summary
• Introduction
• Molecular Dynamics
• Multi-scale Molecular Dynamics
• Biased Molecular Dynamics
• Working with FlexMD
  • Creating a molecule object
  • Creating a ForceJob
  • Creating and running the MD job
• Required Citations
  • External programs and libraries
• References