Thanks for your reply!
Actually, your answer to my first question is quite explicit and based on it I have got a further question, that is, if I want to perform a simulation about the melt of a LJ cluster in NVE ensemble and will the temperature set in the input file should equal aproximately twice the value of the expected temperature?
I have the book you recommended in hand. An example of argon in the book seems different in value of T (which is about 120K) with your caculated result. I wonder what is the epsilon? Or in other word what does the epsilon refer to? The total energy of a Ar atom? I am quite confused.
Wuhan Univ., China
May 23, 2007