[gmx-users] Problem with positive total energy
ghimiresunil48 at gmail.com
Thu Aug 6 07:51:19 CEST 2015
I want to know that positive total energy for noble gases at 300k in
equilibrium state is reliable or not?
On 6 Aug 2015 11:02, "Sunil Ghimire" <ghimiresunil48 at gmail.com> 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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