[gmx-users] Problem with positive total energy
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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