[gmx-users] Freezing the solute
mark.j.abraham at gmail.com
Mon Jan 16 22:13:44 CET 2017
If you think frozen atoms are moving, then you didn't define frozen groups
the way you intended.
On Mon, Jan 16, 2017 at 9:35 AM Jernej Zidar <jernej.zidar at gmail.com> wrote:
> 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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