[gmx-users] Solvating only part of a box

Mark Abraham mark.j.abraham at gmail.com
Thu Sep 27 18:19:49 CEST 2018


No, but you can use gmx select to make such a selection from the
fully-solvated box, and gmx editconf (maybe) or gmx trjconv (definitely) to
end up with the content you want. (We'd like to make this functionality
more generally available, but it's not ready yet...)


On Thu, Sep 27, 2018 at 6:10 PM Alex <alexanderwien2k at gmail.com> wrote:

> Dear all,
> I wonder if it is possible to solvate just a part of a box using gmx
> solvate. For example suppose you have a box with the lengths of x, y, z,
> then, how I can solvate only a part of it like (x, y, z with z> 2)?
> Thanks
> Alex
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