[CP2K-user] [CP2K:18019] non-periodic water box

[captain mus]

Dear Lucas

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

My best regard
MuS

On Mon, Nov 14, 2022, 9:08 AM Lucas Lodeiro <elunicolomo at gmail.com> wrote:

> 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
>
> El dom, 13 nov 2022 a las 19:11, captain mus (<captainmozak at gmail.com>)
> escribió:
>
>>
>> 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
>>
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