[gmx-users] Heat a fixed region

[Mark Abraham]

Hi,

No. Temperature coupling can be applied only to a set of molecules fixed at
the time grompp is called. This could be approximated with using gmx select
to make a geometrically-defined selection, and setting up such a coupling
group with grompp. Periodically, mdrun can be stopped, the group
re-computed and the run continued.

Mark

On Mon, Apr 10, 2017 at 1:42 PM 长只翅膀 <649012380 at qq.com> wrote:

> Hi,everyone!
>
>
>
> I want to know whether Gromacs could heat a fixed region like LAMMPS or
> not. It is aimed to generate a temperature gradient along a direction.
>
>
>
> Thank you very much!
>
>
>
> Sincerely,
>
> Chen
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