[CP2K-user] [CP2K:19201] Problem with small molecule MM

[Anirban]

Dear CP2K users,

I am trying to run a MM geometry optimization for a small molecule using 
CP2K. I have prepared the pdb and psf files for the molecule using 
Charmm-Gui and I am using the cgenff forcefield. For some reason, I am 
getting this strange error:

 A string type object was expected, found end of line, File:    *

 *    |              '../par_all36_cgenff.prm', Line: 1255, Column: 11     
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                          
input/cp_parser_methods.F:1223



Can anyone please tell me what I am missing?


I am attaching my pdb, psf, and input file.


I will really appreciate your help.


Thank you all !


Best,


Anirban.

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&GLOBAL
  PROJECT pyr
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &GEO_OPT
#    TYPE MINIMIZATION
#    MAX_DR    1.0E-03
#    MAX_FORCE 1.0E-03
#    RMS_DR    1.0E-03
#    RMS_FORCE 1.0E-03
    MAX_ITER 2000
    MINIMIZER LBFGS
#    &CG
#     MAX_STEEP_STEPS 0
#     RESTART_LIMIT 9.0E-01
#    &END CG
  &END GEO_OPT 
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARM_FILE_NAME ../par_all36_cgenff.prm
      PARMTYPE CHM
      &SPLINE
         EMAX_SPLINE 100000000
         RCUT_NB 10.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 36
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM

  &SUBSYS
    &CELL
      ABC 16.0 16.0 16.0
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../pyr.pdb
      COORDINATE pdb
      &MOL_SET
        &MOLECULE
          CONN_FILE_FORMAT psf
          CONN_FILE_NAME ../pyr.psf
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL