[gmx-users] Silica monolayer with Martini force field

[André Farias de Moura]

the potential energy between sites is certainly the same but anchoring the
chains changes their translational and conformational entropy and then you
usually end up with a more orderly array as compared to isotropic bulk
alkanes, so we see some peculiar solvent structures across the interface.

Andre

On Wed, Oct 29, 2014 at 5:23 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>
wrote:

> Honestly, I did not get why fixed alkane molecules should interact
> with water in a different manner than "normal" ones...
>
>
> Dr. Vitaly V. Chaban
>
> Виталий Витальевич ЧАБАН
>
>
>
> >
> > On Tue, Oct 28, 2014 at 5:22 PM, RAMON REIGADA SANZ <reigada at ub.edu>
> wrote:
> >
> >> Hi Gromacs users,
> >>
> >>    I want to simulate a monolayer of alkane molecules attached to a
> solid
> >> glass surface. I wonder if anyone has experience with these kinds of
> >> systems with the Martini force field. My idea is to add water to the
> >> surface and I am interested in what happens between water and the fixed
> >> alkanes, so I will freeze the solid beads and the first carbon of the
> >> alkane chain.
> >> My question is what kind of beads would correspond to glass (silica)
> >> surface? Somewhere I found that 'Na' beads could be used to simulate a
> Pt
> >> surface, but I do not know if this would work in my case.
> >> Did anyone has experience simulating solid surfaces with Martini?
> >>
> >>   thank you,
> >>
> >>   Ramon
> >>
> >>
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> > --
> > _____________
> >
> > Prof. Dr. André Farias de Moura
> > Department of Chemistry
> > Federal University of São Carlos
> > São Carlos - Brazil
> > phone: +55-16-3351-8090
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-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090