[gmx-users] Freezing the solute

[Mark Abraham]

Hi,

If you think frozen atoms are moving, then you didn't define frozen groups
the way you intended.

Mark

On Mon, Jan 16, 2017 at 9:35 AM Jernej Zidar <jernej.zidar at gmail.com> wrote:

> Hi,
>   I would like to run a simulation with a frozen solute. The manual
> suggests to add the following to the MDP:
>
> freezegrps      SOLUTE
>
> freezedim       Y Y Y
>
>   And creating an index group called SOLUTE. I did this but I can still
> some atoms of SOLUTE moving during the minimization. What could be missing?
>
> Thanks in advance,
> Jernej Zidar
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