Re: Box of Water

From: Oscar Bastidas (
Date: Tue May 05 2020 - 14:51:44 CDT

If you really want to get super quantatative about a size of water box
that's big enough so your protein doesn't interact with itself, you could
look at how the Particle Mesh Ewald is calculated and determine a
reasonable distance where those long distance interactions no longer have
an influence on each other.


On May 4, 2020 9:57 PM, "HEMANTH H" <> wrote:

The normal way would be to ensure that your protein or whatever is the
system of interest is sufficiently solvated, i.e the molecule doesn't
interact with it's periodic images.


On Tue, 5 May 2020, 05:45 L-, <> wrote:

> Dear
> if i want to solvate my protein in a water box
> is it 10 or 15 or 20 or 40 Angstroms?
> Can anyone help me how to calculate (if there is a formula or so) how big
> the box should be ?

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