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Getting Started Tinkering With MDX

Before proceeding through this tutorial, you should do the following:

  • Download the MDX tarball and unpack it.
  • Read through the README and NOTES files.
  • Run the MDSim demo.
  • Observe the basic subdirectory structure:
    • mdx/arch/
    • mdx/build/
    • mdx/doc/
    • mdx/doc/html/
    • mdx/src/
    • mdx/src/force/
    • mdx/src/mdapi/
    • mdx/src/mdio/
    • mdx/src/step/
  • Look through the MDX web documentation.


  • The MDX libraries are still under active development and the interfaces will change in future releases.
  • This tutorial will not work directly with MDX versions 1.1.x and later.

The tutorial works through the following questions:

  1. How do the MDX libraries work together to complement each other?
    (Specifically, we discuss libraries mdio, force, step, and their dependence on the definitions from mdapi/mdtypes.h.)

  2. How do I create my own module that uses the libraries?
    (We look over aspects of a small MD simulation program tinysim that depends on the previously discussed libraries.)

  3. How do I add a feature to "NAMD-lite" (i.e. mdsim + deven)?
    (We discuss modifying deven to compute and return linear momentum as a "result".)

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