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Hello,
<br />
<br /> I used the PRINT directive of the FREE_ENERGY module, as shown below. regards, pietro
<br />
<br /> &FREE_ENERGY
<br /> &METADYN
<br /> DO_HILLS .FALSE.
<br /> &METAVAR
<br /> COLVAR 1
<br /> SCALE 1.
<br /> &END
<br /> &PRINT
<br /> &COLVAR
<br /> COMMON_ITERATION_LEVELS 3
<br /> &EACH
<br /> MD 1
<br /> &END
<br /> &END
<br /> &END
<br /> &END METADYN
<br /> &END FREE_ENERGY
<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br /><font size="2"><b>On Fri, 18 Nov 2011 10:36:08 +0530, Sandeep Kumar Reddy wrote</b>
<br />>
Dear all,
<br />> 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.
<br />> I wanted cp2k to print the value of
collective variable at each MD step. Can anybody help me which option does this
job ?
<br />>
<br />> Input file :
<br />>
<br />> &FORCE_EVAL
<br />>
METHOD Quickstep
<br />> &DFT
<br />> BASIS_SET_FILE_NAME
BASIS_MOLOPT
<br />> POTENTIAL_FILE_NAME POTENTIAL
<br />> CHARGE = 0
<br />> &MGRID
<br />> CUTOFF 200
<br />> NGRIDS 5
<br />>
REL_CUTOFF 40
<br />> &END MGRID
<br />> &QS
<br />>
METHOD GPW
<br />> EPS_DEFAULT 1.0E-10
<br />> &END
QS
<br />> &SCF
<br />> SCF_GUESS ATOMIC
<br />> EPS_SCF
1.0E-5
<br />> MAX_SCF 1000
<br />>
# MIXING 0.3
<br />> &OUTER_SCF
<br />> EPS_SCF
1.0E-3
<br />> MAX_SCF 50
<br />> &END
<br />>
&OT
<br />> MINIMIZER CG
<br />> PRECONDITIONER
FULL_ALL
<br />> ENERGY_GAP 0.001
<br />>
STEPSIZE 0.05
<br />> &END
<br />>
<br />> &END
SCF
<br />> &XC
<br />> &XC_FUNCTIONAL BLYP
<br />>
&END XC_FUNCTIONAL
<br />> &vdW_POTENTIAL
<br />>
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br />>
&PAIR_POTENTIAL
<br />> TYPE DFTD2
<br />>
REFERENCE_FUNCTIONAL BLYP
<br />> &END PAIR_POTENTIAL
<br />>
&END vdW_POTENTIAL
<br />> &XC_GRID
<br />>
XC_SMOOTH_RHO NN50
<br />>
XC_DERIV SPLINE2
<br />> &END
<br />> &END XC
<br />>
&END DFT
<br />>
<br />> &SUBSYS
<br />> &CELL
<br />>
ABC 10.0 10.0 10.0
<br />> PERIODIC NONE
<br />> &END
CELL
<br />>
<br />> &COORD
<br />> @INCLUDE coor.xyz
<br />>
&END COORD
<br />>
<br />> &KIND O
<br />> BASIS_SET
TZV2P-MOLOPT-GTH-q6
<br />> POTENTIAL GTH-BLYP-q6
<br />> &END
KIND
<br />>
<br />> &KIND C
<br />> BASIS_SET
TZV2P-MOLOPT-GTH-q4
<br />> POTENTIAL GTH-BLYP-q4
<br />>
&END KIND
<br />>
<br />> &KIND H
<br />> BASIS_SET
TZV2P-MOLOPT-GTH-q1
<br />> POTENTIAL GTH-BLYP-q1
<br />> MASS
2.016
<br />> &END KIND
<br />>
<br />> &COLVAR
<br />>
&TORSION
<br />> ATOMS 2 1 4 3
<br />>
&END
<br />> &PRINT
<br />> &PROGRAM_RUN_INFO
ON
<br />> &EACH
<br />> MD 1
<br />>
&END
<br />> &END PROGRAM_RUN_INFO
<br />> &END
PRINT
<br />> &END
<br />>
<br />>
&END SUBSYS
<br />> &END FORCE_EVAL
<br />>
<br />>
&GLOBAL
<br />> PROJECT OUT-CA-AS
<br />> RUN_TYPE MD
<br />>
PRINT_LEVEL MEDIUM
<br />> &END GLOBAL
<br />>
<br />> &MOTION
<br />>
&CONSTRAINT
<br />> &CONSTRAINT_INFO
<br />>
&EACH
<br />>
MD 1
<br />> &END
<br />> &END
<br />>
&COLLECTIVE
<br />> COLVAR 1
<br />> MOLECULE 1
<br />>
TARGET 0.0
<br />> TARGET_GROWTH 0.001
<br />> TARGET_LIMIT
1.57
<br />> &RESTRAINT
<br />> K 10.0
<br />>
&END
<br />> &END
<br />> &END
<br />>
&PRINT
<br />> &VELOCITIES
<br />> &EACH
<br />>
MD 1
<br />> &END
<br />> &END
<br />> &FORCES
<br />>
&EACH
<br />> MD 1
<br />> &END
<br />>
&END
<br />> &END
<br />> &MD
<br />> ENSEMBLE
NVT
<br />> STEPS 4000
<br />> TIMESTEP 0.5
<br />> TEMPERATURE
298.15
<br />> &THERMOSTAT
<br />> TYPE CSVR
<br />>
&CSVR
<br />> TIMECON [fs] 20.
<br />> &END
<br />>
&END THERMOSTAT
<br />> &END MD
<br />> &END MOTION
<br />>
<br />> Regards,
<br />> Sandeep
<br />>
<br />>
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