umbrella sampling

Sandeep Kumar Reddy kuma... at gmail.com
Fri Nov 18 06:06:08 CET 2011


Dear all,
             I would like to do umbrella sampling using cp2k. For this, i
have defined a collective variable and  i used restraint option to put an
umbrella at CV value.
I wanted cp2k to print the value of collective variable at each MD step.
Can anybody help me which option does this job ?


Input file :

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    CHARGE = 0
    &MGRID
      CUTOFF 200
      NGRIDS 5
      REL_CUTOFF 40
    &END MGRID
     &QS
       METHOD GPW
       EPS_DEFAULT 1.0E-10
     &END QS
     &SCF
       SCF_GUESS ATOMIC
       EPS_SCF 1.0E-5
       MAX_SCF 1000
#       MIXING 0.3
       &OUTER_SCF
          EPS_SCF 1.0E-3
          MAX_SCF 50
       &END
    &OT
          MINIMIZER CG
          PRECONDITIONER FULL_ALL
          ENERGY_GAP 0.001
          STEPSIZE 0.05
       &END

    &END SCF
    &XC
     &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD2
            REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
       &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV SPLINE2
      &END
   &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 10.0  10.0 10.0
      PERIODIC NONE
    &END CELL

    &COORD
     @INCLUDE coor.xyz
    &END COORD

     &KIND O
      BASIS_SET TZV2P-MOLOPT-GTH-q6
      POTENTIAL GTH-BLYP-q6
    &END KIND

    &KIND C
      BASIS_SET TZV2P-MOLOPT-GTH-q4
      POTENTIAL GTH-BLYP-q4
    &END KIND

    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH-q1
      POTENTIAL GTH-BLYP-q1
      MASS 2.016
    &END KIND

    &COLVAR
      &TORSION
        ATOMS 2  1  4  3
      &END
      &PRINT
        &PROGRAM_RUN_INFO ON
          &EACH
            MD  1
          &END
        &END PROGRAM_RUN_INFO
      &END PRINT
    &END

  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT OUT-CA-AS
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

&MOTION
  &CONSTRAINT
    &CONSTRAINT_INFO
      &EACH
        MD 1
      &END
    &END
    &COLLECTIVE
      COLVAR 1
      MOLECULE 1
      TARGET 0.0
      TARGET_GROWTH  0.001
      TARGET_LIMIT 1.57
      &RESTRAINT
        K  10.0
      &END
    &END
  &END
  &PRINT
    &VELOCITIES
      &EACH
        MD 1
      &END
    &END
    &FORCES
      &EACH
        MD 1
      &END
    &END
  &END
  &MD
    ENSEMBLE NVT
    STEPS 4000
    TIMESTEP 0.5
    TEMPERATURE 298.15
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON [fs] 20.
      &END
    &END THERMOSTAT
  &END MD
&END MOTION


Regards,
Sandeep
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