[gmx-users] Creating a temperature gradient in water

Erik Marklund erik.marklund at kemi.uu.se
Tue Jan 10 16:16:28 CET 2017

Dear Ibrahim,

Do you use pbc? If so, how does that work with your gradient?

Kind regards,

> 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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