Hello everyone,
If we were to test the box size whether it is enough or not, what CP2K parameters should change keeping other parameters same. I am thinking of Coulomb CUTOFF (which is usually half of the box) and BOX size. I would like to compare properties such as heat of vaporization and dipole moments.
Is there any other parameters I should change while simulating a larger box?
Any suggestions are appreciated. I am simulating under periodic boundary conditions.
Thank you.
Bharat