[CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation

Teodoro Laino teodor... at gmail.com
Wed Jan 13 10:59:36 CET 2016


&CELL in QMMM specify the cell of the QM region
&CELL in &SUBSYS specify the cell of the entire system

The QM cell is always translated in order to have the QM system centred in the QM cell: you should not care about where it is located.

Teo

> On 13 Jan 2016, at 10:15, Geng Sun <sungen... at gmail.com> wrote:
> 
> Hello  everyone,
> 
>        I have a question about how to set the QMMM calculation,
> 
>        Under the example folder from the cp2k distributions, one of the input file looks like below : (only the QMMM and SUBSYS are shown)
> 
>        In the input file, we have two CELL sections in QMMM and SUBSYS.  It seems that the cell in QMMM is encompassed by cell in SUBSYS
> 
>        Here is my question,  what's the relative positions of  cell/QMMM in cell/SUBSYS ?
> 
>        is  cell/QMMM movable in MD simulations ?  what's the meaning of the keywors   INITIAL_TRANSLATION_VECTOR <https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html#INITIAL_TRANSLATION_VECTOR> ?
> 
> Thanks 
> 
> Geng Sun
> 
>   &QMMM
>     MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
>     &CELL
>       ABC 6.0 6.0 6.0
>     &END CELL
>     ECOUPL GAUSS
>     NOCOMPATIBILITY
>     &INTERPOLATOR
>       EPS_R 1.0e-14
>       EPS_X 1.0e-14
>       MAXITER 100
>     &END INTERPOLATOR
>     &MM_KIND H
>       RADIUS 0.44
>     &END MM_KIND
>     &MM_KIND O
>       RADIUS 0.78
>     &END MM_KIND
>     &QM_KIND H
>       MM_INDEX 2
>       MM_INDEX 3
>     &END QM_KIND
>     &QM_KIND O
>       MM_INDEX 1
>     &END QM_KIND
>   &END QMMM
>   &SUBSYS
>     &CELL
>       ABC 24.955 24.955 24.955
>     &END CELL
>     &COORD
>    O     0.000000     0.000000     0.000000    H2O1
>    H     0.000000     0.000000     1.000000    H2O1
>    H     0.942809     0.000000    -0.333333    H2O1
>    O    -1.617979    -0.948062    -2.341650    H2O2
>    H    -2.529195    -1.296822    -2.122437    H2O2
>    H    -1.534288    -0.833088    -3.331486    H2O2
>    O    -1.447990     2.117783     1.555094    H2O3
>    H    -1.501128     2.645178     2.403050    H2O3
>    H    -2.090603     1.352766     1.597519    H2O3
>     &END COORD
>     &KIND H
>       BASIS_SET SZV-GTH
>       POTENTIAL GTH-PADE-q1
>     &END KIND
>     &KIND O
>       BASIS_SET SZV-GTH
>       POTENTIAL GTH-PADE-q6
>     &END KIND
>     &TOPOLOGY
>     &END TOPOLOGY
>   &END SUBSYS
> 
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