[lammps-users] Meaning of the total energy

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1

Dear all,

I am doing some simulation about decane, I set up the
system following the way that reported in the paper
describing OPLS potential, but I have get a total energy
with the value about several thousand.

Since I’ve done some trials like metal nano clusters and
bulk water, they all have a negative value.

I think a positive value of the total energy means that
the whole system is not in a stable condition, while those
ones have a negetive total energy means a relative
unstable condition.

I would like to know, does the positive value of total energy
in my bulk decane system (300K) mean that I have done
something wrong?

Chen Chen

2

Energies are all relative, so negative vs positive doesn't
mean much by itself. But if you are trying to setup a
calculation in LAMMPS and comparing to some other
work/code and getting a big mis-match in energy, then
you have a problem. You need to figure out why they
are different.

Steve