[gmx-users] PBC only in xy direction

[Berk Hess]

Hi,

And if they fly away, you would probably rather have them come back on the other side,
otherwise as your simulation length increase you slab will disappear
(unless that is the effect you are looking for, of course).

Berk

> Date: Thu, 11 Dec 2008 09:30:16 -0200
> Subject: Re: [gmx-users] PBC only in xy direction
> From: moura at ufscar.br
> To: gmx-users at gromacs.org
> 
> as far as your forcefield and simulation parameters are consistent with
> the liquid state, only a few (if any) solvent molecule should fly away
> from the liquid slab.
> Andre
> 
> > Hi,
> >
> > How is it possible a vacuum layer be maintained without solvent
> > evaporation? (in absence of few solvent layers positionally restrained
> > or in absence of walls which work only in pbc=xy)
> >
> > Andrei
> > (maybe the question is trivial but I cannot figure out the answer)
> >
> >
> > On Thu, Dec 11, 2008 at 11:50 AM, Berk Hess <gmx3 at hotmail.com> wrote:
> >> Hi,
> >>
> >> This is not possible in 3.3.
> >>
> >> But in practice you almost never need this,
> >> since it is far more efficient to use pbc=xyz and have a slab of vacuum
> >> in between the periodic images in z.
> >>
> >> Berk
> >>
> >>> Date: Thu, 11 Dec 2008 10:30:55 +0100
> >>> From: andreamuntean at gmail.com
> >>> To: gmx-users at gromacs.org
> >>> Subject: [gmx-users] PBC only in xy direction
> >>>
> >>> Hi gmx-users,
> >>>
> >>> We are using the version 3.3.3. Is there also a posibility to have pbc
> >>> only in xy direction (as I saw it is possible in Gromacs 4.0)? The
> >>> manual says nothing about that.
> >>>
> >>> Thank you in advance.
> >>>
> >>> Best regards,
> >>> Andrea
> >>> _______________________________________________
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