ideas.md

Ideas for Molecules

Concepts

• add a set of 10 example systems that may be loaded

Code

Suggestions to code improvements

MD code

• remove MPI copy?
• energy seems not to be properly conserved (timestep issue?)
• move from raw double-arrays to std::vectors?
  • currently memory is never released!
• use std::fill instead of memset?
• use getters/setters instead of public variables?

App names