Questions about QM/MM excercises

[노찬우]

Hello, I am Chanwoo Noh, and I am a beginner of the CP2K.
I want to execute QM/MM calculation using CP2K.
In order to understand the QM/MM calculation, I have studied the exercises 
in CP2K homepage, https://www.cp2k.org/exercises:2015_cecam_tutorial:urea
In this exercise, urea zwitterion structure is stabilized by classical MM 
method during first and second tasks, and QM/MM isothermal calculation is 
performed in third task.
The original exercise input uses semi-empirical(SE) method for QM 
calculation, and this input file works very well.
However, when I do the homeworks, in which semi-empirical method should 
convert to use GPW, I got a following error message from the CP2K output 
file.


*******************************************************************************
 *   ___                                                                   
                    *
 *  /   \                                                                   
                     *
 * [ABORT]                                                                 
                *
 *  \___/               Radius Value not found in MM_POTENTIAL file   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                               
qmmm_gaussian_input.F:236 *
 *******************************************************************************

As the homework directs, I inserted the multigrid options, reasonable basis 
sets and pseudo potential options in input files, but the error message 
occurs.

I don't know why this problem occur when I just changed the QM option from 
SE to GPW.
When I use the GPW for QM/MM, should I change the force field parameter or 
other topology file in addition to the input file? 
Anyone helps me, thanks.

For helping your understanding, I copy my input file as follow.


@SET ROOT /home/chanwoo/CP2K/QMMM/UREA
&FORCE_EVAL
  METHOD QMMM

  &MM
    &FORCEFIELD
      parm_file_name ${ROOT}/Files/mol_solv.top
      parmtype AMBER
      &SPLINE
       R0_NB [angstrom] 0.1
       RCUT_NB [angstrom] 9.0
       EMAX_SPLINE 10.0
      &END
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .4
        GMAX  54
        O_SPLINE 4
      &END EWALD
    &END POISSON
  &END MM

  &DFT
      BASIS_SET_FILE_NAME   BASIS_MOLOPT                    #basis folder 
name
      POTENTIAL_FILE_NAME   GTH_POTENTIALS
      &MGRID                                                               
           #multigrid option
          COMMENSURATE
          CUTOFF    280
      &END MGRID
      &QS                                                                   
             #GPW option is used.
          METHOD        GPW
          EPS_DEFAULT   1.0E-12
      &END QS
        
      &SCF
          MAX_SCF 30
          EPS_SCF 1.0E-6
          SCF_GUESS ATOMIC

          &OT 
              MINIMIZER DIIS
              PRECONDITIONER FULL_SINGLE_INVERSE
          &END
          &OUTER_SCF
              EPS_SCF 1.0E-6
              MAX_SCF 10
          &END
          &PRINT
              &RESTART OFF
              &END
              &RESTART_HISTORY OFF
              &END
          &END
      &END SCF

      &XC                                                     #exchange 
energy functional option
          &XC_FUNCTIONAL    PBE
          &END  XC_FUNCTIONAL
      &END XC
  &END DFT

  &QMMM
      &CELL
        ABC [angstrom] 20.4199430428 20.5538777943 20.6355827553
        PERIODIC NONE
      &END CELL
    ECOUPL GAUSS                     #Coulomb Calculation option is changed 
to Gaussian
    &MM_KIND O
        RADIUS  1.5
    &END MM_KIND
    &MM_KIND N
        RADIUS  1.5
    &END MM_KIND
    &MM_KIND C
        RADIUS  1.5
    &END MM_KIND
     &MM_KIND H
        RADIUS  0.8
    &END MM_KIND

    &QM_KIND O
      MM_INDEX 8
    &END QM_KIND
    &QM_KIND N
      MM_INDEX 1 6
    &END QM_KIND
    &QM_KIND C
      MM_INDEX 5
    &END QM_KIND
    &QM_KIND H
      MM_INDEX 2 3 4 7
    &END QM_KIND
    &PRINT
      &QMMM_CHARGES
      &END QMMM_CHARGES
    &END PRINT
    &FORCEFIELD
      &NONBONDED
        &LENNARD-JONES
            ATOMS HW N2
            EPSILON [kcalmol] 0.052
            SIGMA [angstrom]  2.42
            RCUT [angstrom] 9.0
        &END
        &LENNARD-JONES
            ATOMS HW N4
            EPSILON [kcalmol] 0.052
            SIGMA [angstrom]  2.42
            RCUT [angstrom] 9.0
        &END
        &LENNARD-JONES
            ATOMS HW O
            EPSILON [kcalmol] 0.058
            SIGMA [angstrom]  2.2612
            RCUT [angstrom] 9.0
        &END
      &END
    &END
  &END QMMM

  &SUBSYS
    &CELL
      ABC [angstrom] 20.4199430428 20.5538777943 20.6355827553
    &END CELL
    &TOPOLOGY
      CONN_FILE_NAME ${ROOT}/Files/mol_solv.top
      CONNECTIVITY AMBER
      COORD_FILE_NAME ${ROOT}/Files/mol_solv.crd
      COORDINATE CRD
    &END TOPOLOGY

    &KIND   O                                                               
#basis and potential define
        BASIS_SET   DZVP-MOLOPT-GTH
        POTENTIAL   GTH-PBE-q6
    &END KIND
    &KIND   C
        BASIS_SET   DZVP-MOLOPT-GTH
        POTENTIAL   GTH-PBE-q4
    &END KIND
    &KIND   N
        BASIS_SET   DZVP-MOLOPT-GTH
        POTENTIAL   GTH-PBE-q5
    &END KIND
    &KIND   H
        BASIS_SET   DZVP-MOLOPT-GTH
        POTENTIAL   GTH-PBE-q1
    &END KIND

&END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PRINT_LEVEL LOW
  PROJECT UREA-ZW
  RUN_TYPE md
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 100
    TIMESTEP 0.5
    TEMPERATURE 298
    &THERMOSTAT
      TYPE CSVR
      REGION MOLECULE
      &CSVR
        TIMECON [fs] 50.
      &END
    &END
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 10
      &END
    &END
  &END
&END MOTION
&EXT_RESTART
      RESTART_FILE_NAME ./UREA.restart
  RESTART_DEFAULT F
  RESTART_POS 
  RESTART_VEL
&END


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160905/f45b5260/attachment.htm>