[gmx-users] Creating a temperature gradient in water

Alex nedomacho at gmail.com
Tue Jan 10 17:43:56 CET 2017


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.
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list