Hello,
I would like to ask about ab initio (DFT) Molecular Dynamics with periodic boundary conditions in Turbomole-7.1 or 7.1.1.
In fact, I am interested in the simulation of polymerization of several molecules trapped on a metallic surface (I will use a single layer for simplicity).
I want to search through possible products and somewhat trying all possible combinations seem as exhaustive. So, (A)MD is an interesting way how to search through configuration space (and also gives into account kinetic (im)possibility).
The problem is that I am afraid, the molecules will tend to leave the place where I want them to interact. One workaround would be to put them in a metallic cage instead of a single-layer surface, but periodic boundary conditions seem better.
Or perhaps there is another, better workaround, please?
Later on, I would be interested in (A)MD simulations of crystals so periodic boundary conditions would be great anyway.
Best regards,
Jakub V