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

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 24 08:22:29 CET 2017


Your systems have different available degrees of freedom, so they sample
difference spaces. The energies you observe reflect that difference.


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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