How to calculate the potential energy of a molecule?

Question

Physics

Hello, my teacher asked me to simulate water molecules with a certain set of forces "Coulomb, Vander Wals, coherence forces". It seems to have done, however, he asked to add the following function, as the output of the potential and kinetic energy of particles.
I remember how to calculate kinetic energy from school. E = m * v^2 / 2
And the potential energy was usually taken as E = m * g * h. However, in the model that he asked, there is no top or bottom, and there are no forces of gravity of the earth.
Question - how to calculate the potential energy of a water molecule (particle)?

Thank you in advance for your answer .
If anyone needs an example , here it is.

Answer 1

Potential energy is energy in a field of forces. You do not have a gravitational field (since there is no top and bottom), but there are electric fields (since there are Coulomb and van der Waals forces). Here for them and consider the potential energy.