methane in a water box QM/MM

[Marius Retegan]

Hi,

In my continuing saga of using cp2k for running qm/mm calculations I have
encounter yet another bump.
While using the input below I get this error "FORCEFIELD| Missing Bond
       (  CT,  HC)" and angle ...

&GLOBAL
  PROJECT mebox_qmmm
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &MD
   ENSEMBLE NVT
   STEPS 1000
   TIMESTEP 1.0
   TEMPERATURE 298
   &THERMOSTAT
     REGION GLOBAL
     TYPE CSVR
     &CSVR
       TIMECON 100
     &END CSVR
   &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART OFF
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QMMM

  &DFT
    CHARGE 0
    BASIS_SET_FILE_NAME         GTH_BASIS_SETS
    POTENTIAL_FILE_NAME         GTH_POTENTIALS
    &MGRID
      CUTOFF 280
      COMMENSURATE
    &END MGRID
    &SCF
      MAX_SCF     20
      EPS_SCF     1.0E-6
      &OT T
        PRECONDITIONER FULL_ALL
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
    &QS
      EPS_DEFAULT 1.0E-12
      MAP_CONSISTENT
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &XC
      &XC_GRID
        XC_SMOOTH_RHO NN10
        XC_DERIV NN10_SMOOTH
      &END XC_GRID
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
      POISSON_SOLVER MULTIPOLE
      PERIODIC NONE
    &END POISSON
  &END DFT

  &MM
    &FORCEFIELD
      VDW_SCALE14 0.5
      EI_SCALE14  0.8333333
      SCALE_CUTOFF .FALSE.
      PARM_FILE_NAME mebox.prmtop
      PARMTYPE AMBER
      &SPLINE
        EMAX_SPLINE 1.0
        RCUT_NB 10
      &END
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE SPME
        ALPHA .36
        GMAX 23 23 23
      &END EWALD
    &END POISSON
  &END MM

  &QMMM
    E_COUPL GAUSS
    USE_GEEP_LIB  7
    &CELL
      ABC 8.0 8.0 8.0
      PERIODIC NONE
    &END CELL
    &QM_KIND C
      MM_INDEX 1
    &END QM_KIND
    &QM_KIND H
      MM_INDEX 2 3 4 5
    &END QM_KIND
  &END QMMM

  &SUBSYS
    &CELL
      ABC [angstrom] 23.2782522  22.7141099  23.2326917
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      COORDINATE PDB
      COORD_FILE_NAME mebox_npt.pdb
      CONNECTIVITY AMBER
      CONN_FILE_NAME mebox.prmtop
    &END
    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

If I change QMMM with FIST the input runs.

I also have some additional questions, but on somewhat different matters.

In the latest papers that I could find that use cp2k to do qm/mm
calculations (http://dx.doi.org/10.1021/ja076081h and
http://dx.doi.org/10.1021/jp074858n) the authors used a integration step of
0.5 and 0.48. Unfortunately, they did not discussed their choice. I'm used
to running qm/mm md with other packages, but I've always used an integration
step of 1 fs. Is cp2k different :-)?

Is there any place where I can find information regarding the parameters
xc_deriv and xc_smooth_rho and are "good" choices?

Thanks,
Marius
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