[gmx-users] Box Size in MD

Dariush Mohammadyani d.mohammadyani at gmail.com
Thu Mar 22 17:14:54 CET 2012

As far as I concern, the minimum size is that cove all parts of your
molecules or system. In case you should use solvent it is up to you to add
how many molecules and in this case you should make decision by experience
or according to literature.


Kind Regards,
Dariush Mohammadyani
Department of Structural Biology
University of Pittsburgh School of Medicine
Biomedical Science Tower 3
3501 Fifth Avenue
Pittsburgh, PA 15261

On Thu, Mar 22, 2012 at 12:08 PM, Lara Bunte <lara.bunte at yahoo.de> wrote:

> Hello
> What size should a box have in that you do your MD? I always read that for
> short Lennard Jones interactions one should do a cut off with the half of
> the box size but what how to know a good box size?
> Thanks for help
> Greetings
> Lara
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