Hi,
That's unphysical, so no. Use NVT.
Mark
On Thu, Jan 3, 2019 at 3:17 PM Li, Shi 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.
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
##
>
>
>
>
> Best regards,
> Mijiddorj
>
> > ------
> > >
> > > Message: 4
> > > Date: Fri, 20 Jan 2017 10:30:59 +
> > > From: Erik Marklund <erik.markl...@kemi.uu.se>
> > > To: "gmx-us...@gromacs
Best regards,
Mijiddorj
--
Message: 4
Date: Fri, 20 Jan 2017 10:30:59 +
From: Erik Marklund <erik.markl...@kemi.uu.se>
To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org>
S
mx-us...@gromacs.org" <gmx-us...@gromacs.org>
> > Subject: Re: [gmx-users] Simulation in vacuum
> > Message-ID: <7745284c-ea36-4189-80a6-0a6ab4986...@kemi.uu.se>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear Mijiddorj,
> >
>
ke SHAKE/LINCS.
>
> http://www.shourjya.thinkbiosolution.com/md-simulation-in-gas-phasevacuum-
> with-gromacs/
>
>
> Best regards,
> Mijiddorj
>
>
> --
>
> Message: 4
> Date: Fri, 20 Jan 2017 10:30:59 +0000
> From: Erik Marklund <
Dear Mijiddorj,
We have had good energy conservation with bond constraints and a 1 fs time step
under double precision, using a setup similar to yours. We did not remove
rotation however, because we wanted to honour the rotational temperature of the
system. Whether that is an important choice
Dear gmx users,
I would like to get experience of simulation in vacuum. Please suggest me
tutorials, and advice me.
I read about following comments which written on Shourjiya Sanyal tutorial.
Can you discuss about it?
In vacuum simulation, integration should be reduced compared to solvent
phase
