Working with FlexMDΒΆ

It is recommended to read the sections Introduction and Molecular Dynamics before working with FlexMD. Basic understanding of the Python Programming Language is also required. The Python website hosts documentation and a tutorial that can be used to learn Python.

The performance of the FlexMD package is difficult to predict because it depends on system size, the type of ForceJobs used and how these ForceJobs are combined. It is advised to first test the overhead of the FlexMD package for your system before running large simulations. When ab initio forces are involved, the overhead should not give a significant performance penalty. However, it may become a bottleneck when your system only uses cheap forcefields.