[gmx-users] carbon dioxide model does not provide valid ideal-gas pressure

[Amin Rouy]

I should add that the problem occurs only in NPT simulation, not in NVT. It
is not only about ideal-gas case, the pressure is not correct for
interactive case too, as soon as it couples to barostat.

On Wed, Jul 3, 2019 at 10:19 AM Amin Rouy <aminrou1986 at gmail.com> wrote:

> Hi,
>
> I work with carbon dioxide topology modeled by Justin in his tutorial
> page. For a very simple case, I try it with zero charge and zero
> interaction and expect the ideal-gas equation of state to be occurred. But
> it does not. To my trial and errors it seems the pressure is calculated
> with a bug.
>
> Thanks if someone can comment,
>