[gmx-users] Simulation with vacuum interface

[Mark Abraham]

Hi,

That's unphysical, so no. Use NVT.

Mark

On Thu, Jan 3, 2019 at 3:17 PM Li, Shi <sli259 at g.uky.edu> wrote:

> Dear GMX user,
>
> I have a system box with half liquid molecules and half vacuum(vacuum on
> the z-direction), I want to apply an NPT simulation to study the
> behavior on the liquid-vacuum interface. Normally the box will just
> shrink to fit the liquid. Is there a way to apply NPT on the system while
> maintaining the vacuum space?
>
> Many thanks.
>
> Shi
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