[gmx-users] Problem with positive total energy

Alex nedomacho at gmail.com
Thu Aug 6 07:27:31 CEST 2015

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

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