Hi,
That's entirely normal for condensed-phase systems. Negative PE means the
system doesn't want to fly apart. Conventionally, zero PE is when every
particle is infinitely separated - look at the form of the expression for
energy in electrostatics (and gravity)
Mark
On Wed, 18 Mar 2020 at
Hi everyone,
I am doing just a small simulation of 100 water molecules (after energy
minimization, I run only 1 step of NVT and then get the Total energy,
Potential and Kinetic energy from .edr file). The Kinetic energy is around
1 kJ/mol, while the Potential and Total energy is below - 2000
