A common goal within computational chemistry, whether using Newtonian- or quantum-based methods (QM), is the accurate modeling of physical forces and energetics. Through reliable modeling of the underlying forces, molecular simulations provide atomistic insights into macroscopic experimental observations.
Although there are some commercial developments, most scientific software packages are written by scientists rather than by software engineers. This is due to the demanding and continuously evolving concepts from physics and chemistry that need to be transferred into proper algorithmic solutions. Our way for enabling our software to evolve is to decouple tasks – in doing so, algorithmic solutions can be introduced in a modular fashion, allowing us to easily identify and update specific tasks as needed. Using this idea, our group has developed several independent software tools.