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