Hello all!
I am trying to understand the basic structure of the Espresso simulations as I am completely new in this field. I understand why we need capping, without which the system will blow up. But I wanted to know why do we increase capping to a certain extent and then make it zero in the end? Is it because the particles will avoid coming to each other if the energy capping keeps on increasing and potential energy will increase as a consequence. Then why we make it zero in the end?
Regards,
Nairhita