[gmx-users] how to keep the ligand inside water box

[Quyen Vu Van]

Hi,
I don't know if there any way to keep ligand in the center of box but I
think you should apply the *position restraint* on the ligand in the
equilibrium process if you don't want the ligand move significantly

On Wed, Nov 14, 2018 at 1:08 PM Rahma Dahmani <rahma.dahmani at fst.utm.tn>
wrote:

> Hi GMX users,
>
> After running nvt equilibration, my ligand get out the box and before
> proceeding to npt equilibration i want to know how to get (and keep if is
> it possible) the ligand in water box* center* ?
>
> Thank you !
>
> --
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>
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>
>
> *Rahma Dahmani Doctorante en CHIMIE Unité de Recherche: Physico-Chimie des
> Matériaux à l'état condensé, Laboratoire de Chimie Théorique et
> Spectroscopie MoléculaireUniversité de Tunis El Manar, Faculté des Sciences
> de Tunis Campus Universitaire Farhat Hached - BP n ° 94 - Rommana 1068,
> Tunisie Tél: (+216) 28151042*
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