[gmx-users] Problem with positive total energy

[Alex]

Why do you think this is a problem? This isn't exactly a crystal or a 
fluid... Besides, you know everything about the system down to the LJ 
parameters. Why not do an analytical estimate?

On 8/5/2015 11:17 PM, Sunil Ghimire wrote:
> I simulated the mixture of argon and krypton(400 atoms).After equilibration
> run with NPT ensemble at temperature 300k and pressure 1 bar with
> compressibility 1 bar-1, I obtained required density and pressure but the
> potential energy was negative and total energy was positive.Is it (positive
> total energy ) matters or not?
>    Best regards,
> Ghimire sunil