Dear David
Thanks for your information!
It is pity to know that current amber version can not compute bonded forces
can operate across unit cell boundaries. This makes the simulation of the
bulk properties impossible. It is not difficult to add this feature, isn't
it?
Thanks,
Tom
On Wed, Aug 4, 2010 at 6:23 AM, case <case.biomaps.rutgers.edu> wrote:
> On Wed, Aug 04, 2010, Tom Williams wrote:
> >
> > I am wondering if Amber can simulate the infinite *mobile* surface.
> > The surface is NOT fixed with position or frozen, but is actually
> > bonded with PBC images
> > though PBC box boundaries.
> > PBC
> > image | simulat. cell | PBC image
> > For example: for the suface -A-B-C-: in PBC
> > ----A----B----C-----A----B----C------A----B----C
> >
> > Does Amber have this kind of functionalities?
>
> No....only nonbonded forces can operate across unit cell boundaries.
>
> ...dac
>
>
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Received on Wed Aug 04 2010 - 10:00:04 PDT
