[gmx-users] Creating a temperature gradient in water

[Alex]

Erik,

Even with PBC, something like Ibrahim's scenario is possible in principle
(T_1 in the region at the center of the box, T_2 at the edges). However,
can this geometry-based thermostatting for fluids be accomplished in GMX?

Alex

On Tue, Jan 10, 2017 at 8:15 AM, Erik Marklund <erik.marklund at kemi.uu.se>
wrote:

> Dear Ibrahim,
>
> Do you use pbc? If so, how does that work with your gradient?
>
> Kind regards,
> Erik
>
> > On 10 Jan 2017, at 15:00, ibrahim khalil <ibrahim.khalil.chem at gmail.com>
> wrote:
> >
> > Dear gromacs users,
> >
> > I have a simulation box containing nothing but water (TIP3P). I want to
> > create a temperature gradient within water (ie. 300K in the left side and
> > 500K in the right side of the simulation box).
> >
> > I have successfully applied different temperatures to different groups in
> > my other simulations (for example, different temperatures for water and
> > proteins).
> >
> > How can apply different temperatures within the same group of liquids (in
> > my case, water)?
> >
> > Thanks in advance.
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