[gmx-users] solvate with an exact number of solvent molecules

[Rebeca García Fandiño]

Thanks a lot for the suggestion, Jennifer.
However, using gmx insert-molecules you cannot use the equilibrated solvent box, is it OK? I assume "your_insert.gro" should be a single molecule of solvent, right? I have tried using the whole box, and it does not work.

Best wishes,

Rebeca.

Dr. Rebeca Garcia
Santiago de Compostela University
Spain

Hi Rebeca,
In GROMACS 5.0,  I use
gmx insert-molecules -f your.gro  -ci  your_insert.gro -o output.gro -nmol
xxx
where xxx is the number you want.
Hope it helps.
Jennifer

On Mon, Mar 2, 2015 at 6:44 PM, Rebeca García Fandiño <regafan at hotmail.com>
wrote:

> Dear GROMACS users,
> I am trying to do a systematic study using GROMACS and I would like to
> have the same number of solvent molecules in all my systems. Using gmx
> solvate in GROMACS 5.0 it is only possible to select the maximum number of
> molecules in the box, but not a concrete number.
> Does anyone knows about any way to solvate a molecule selecting an exact
> number of solvent molecules in the box?
> Thanks a lot in advance.
> Best wishes,
> Rebeca.
>
> Dr. Rebeca Garcia
> Santiago de Compostela University
> Spain
>
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