Re: How to confirm water box is big enough?

From: snoze pa (
Date: Tue Mar 30 2010 - 15:11:44 CDT

The box size is good enough but you can increase it up to 15 or 20A
for better equilibration.

On Tue, Mar 30, 2010 at 2:29 PM, Jin Liu <> wrote:
> Hi,
> I did a few MD simulations with the the minimum distance from the protein to
> the edge of the water box as 10 angstrom. The simulations ran smoothly
> without any problem. I am wondering what I could do to confirm the water box
> is big enough? Should I measure the distance between the protein and its
> image in the other boxes during the simulation? Or what else can I do to
> convince people that the water box is not too small?
> Thank you very much.
> Best regards,
> Jin

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