non-periodic water box

[captain mus]

Dear CP2K Users and Developers

I want to perform a MD of a water molecules in a non periodic box (see input), however I got the error massage "A non-periodic calculation has been requested but the system  exceeds the cell size in at least one of the non-periodic directions!" , I have tried to increase the cell size but it does not give any effect, I also try to using the CENTER COORDINATES on the TOPOLOGY section to keep the water on the box but the result still the same. I am really appreciate for  any advice, Thank you

My best
MuS

[Lucas Lodeiro]

Hi Mus,

Your problem is still the cell size... if you check your geometry, there are some water molecules far away, so your minimal and maximal values for X positions are: -33.33 and +35.37 A, for Y -42.09 and +35.00 and for Z -36.89 and +41.72.

So if you want to put all your system into the cell, you need a minimum box of 78.6 A in Z... also you need to add some vacuum space to get all the system into the box without problems.

Check that you are considering a box without periodic boundary conditions.

Regards - Lucas

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[captain mus]

Dear Lucas 

Thank you very much for your response and advice. I will try it. Again thank you

My best regard

MuS

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