How to set the positions of QMMM cell explicitly in QMMM calculation

Geng Sun sungen... at gmail.com
Wed Jan 13 10:15:22 CET 2016


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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