[gmx-users] virtual site connected to dummy massive site

[Faezeh Pousaneh]

Dear Mark,
thanks, but degrees of freedom goes to kinetic energies, still LJ energies
must be the same, yes?


Best regards


On Fri, Nov 24, 2017 at 8:22 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> Your systems have different available degrees of freedom, so they sample
> difference spaces. The energies you observe reflect that difference.
>
> Mark
>
> On Mon, 20 Nov 2017 18:18 Faezeh Pousaneh <fpoosaneh at gmail.com> wrote:
>
> > Hi,
> >
> > I have a system containing of a virtual site of carbon connected
> > symmetrically to two dummy massive sites (no charge). like :  M---C---M
> > My problem is the results I get from simulation of this system is not
> equal
> > with results of single Carbon system simulation with mass of 2M (at
> exactly
> > similar conditions)?
> > They produce different LJ coul energies, I have even tried for
> non-charged
> > systems.
> >
> > Thank you in advance for help,
> > Best regards
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