Dear Professor,
I have a system with more than 100 atoms, including heavy atoms and a transition metal, along with C, H, and O. I want to perform density estimation using an NPT ensemble in RASPA. When I attempted this calculation, it returned no output directories or error messages. I wonder if RASPA allows a certain number of atoms during execution, as I could run a molecule with the same elements as above but with less than 100 atoms. Can you please direct me on how to tackle this issue?
Make sure the box is large enough so that the molecules can be placed in the box without overlap.
If your chosen amount of molecules cannot be placed in the chosen box, then it hangs for ever.