[CP2K-user] [CP2K:12462] Re: No PBC examples

[shabnam borji]

 Hi,

do you know for investigation one polymer in water solution, must be used
which parameter? (To consider a liquid solvent adjacent to the solid state)

If I want to be clearer, I have a unit cell of a polymer and want to
investigation this properties in water solution.

which keyword must be selected?

On Tue, Nov 5, 2019 at 7:45 PM Travis <polla... at gmail.com> wrote:

> Hi,
>
> Gas phase calculations are pretty simple to setup,
>
>  &DFT
>
>   ...
>
>
>
>
> *  &POISSON   POISSON_SOLVER  WAVELET   PERIODIC  NONE  &END POISSON*
>  &END DFT
>
>  &SUBSYS
>   &CELL
> *   ABC   **30  30  30*
>    ALPHA_BETA_GAMMA   90  90  90
> *   PERIODIC  NONE*
>   &END CELL
>
> ...
>
>   &TOPOLOGY
>    COORD_FILE_FORMAT XYZ
>    COORD_FILE_NAME foo.xyz
>    CONN_FILE_FORMAT off
>
> *   &CENTER_COORDINATES   &END CENTER_COORDINATES*
>   &END TOPOLOGY
>
> Important bits in bold. You need to turn off PBC, use an appropriate
> Poisson solver, and then adjust the box size so that the electron density
> at the box edges will be close to 0 (usually about 10 Angstroms away).
> Center the coordinates as in the &TOPOLOGY section. That's it!
>
> -T
>
>
>
> On Monday, November 4, 2019 at 12:00:11 PM UTC-4, MD Simulation wrote:
>>
>> Hello,
>>
>> I would like to run a calculation without PBC, are there any examples?
>>
>> Thanks!
>>
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