[gmx-users] Simulation in NPgT ensemble

[Own 12121325]

Thanks, Andre!

but I have found a lot of peppers, where people have applied constant
surface tension simulation using Semi-isotropic coupling. Assuming that the
stretching of the membrane is produced via difference in the ref_p along z
and xy directions, does the pcoupltype=surface-tension mandatory for such
simulations ? Should the xy compressibility be switched to zero assuming
that I am interesting in the modeling of stretching of the membrane?

2017-09-25 17:15 GMT+02:00 André Farias de Moura <moura at ufscar.br>:

> it is quite well explained in the manual, pcoupltype=surface-tension
> Andre
>
> On Mon, Sep 25, 2017 at 5:38 AM, Own 12121325 <own12121325 at gmail.com>
> wrote:
>
> > Dear Gromacs users!
> >
> > I wonder to ask whether is possible to perform simulations in NPgT
> ensemble
> > with the explicit definition of the surface tension value. My system is
> > composed of the lipid bilayer solvated in water.
> >
> > I have found that switching compressibility along x-y to zero and
> > introducing bigger negative ref_p along this direction will produce
> lateral
> > tension on the bilayer according to
> >
> > g =b*(Pz – Py), where b - is the averaged height of the simulation box
> >
> >
> > I wonder to ask if it also can be realized instead via introduction of
> some
> > gamma_tension constant as a scaling factor ?
> >
> >
> > Thanks you!
> >
> >
> > Gleb
> > --
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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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