[CP2K:2591] Constraint
Teodoro Laino
teodor... at gmail.com
Thu Feb 25 16:05:42 UTC 2010
Dear Rupa,
I assume you have the knowledge to read web pages. Could you please read
(carefully) these couple of links?
http://cp2k.berlios.de/manual/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html#desc_TARGET
and also:
http://cp2k.berlios.de/manual/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html#desc_TARGET_GROWTH
After that, check again these two lines of your input:
TARGET 5
TARGET_GROWTH 0.0001
specifically regarding the units.
Regards,
Teo
rupa wrote:
> Hi all,
> I have some problem with constrained MD of water-dimer with O--O
> distance as constraint, which is required to extent up to 5 �.
> However, the required criteria was not satisfied in the simulation,
> the extension of O--O distance was beyond 5 �.
> Any suggestion in this regard is appreciated.
>
> Thanks
> Rupa
>
> P.S. Input file is provided below for reference.
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> POTENTIAL_FILE_NAME POTENTIAL
> &MGRID
> CUTOFF 280
> NGRIDS 1
> REL_CUTOFF 50
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EPS_GVG 1.0E-6
> EPS_PGF_ORB 1.0E-6
> &END QS
> &SCF
> EPS_SCF 1.0E-6
> MAX_SCF 350
> SCF_GUESS atomic
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &END XC
> &POISSON
> PERIODIC NONE
> POISSON_SOLVER MT
> &END POISSON
> &END DFT
> &SUBSYS
> &CELL
> ABC 20.000 20.000 20.000
> PERIODIC NONE
> &END CELL
> &COORD
> H 0.828857203 1.510765153 1.850758135
> O 0.223273347 1.612802255 1.087529046
> H 0.746091252 2.082274953 0.419190658
> O 1.531077052 1.395421022 3.663417772
> H 1.345748937 0.482975975 3.940795058
> H 0.806283419 1.920091495 4.042933787
> &END COORD
> &KIND O
> BASIS_SET TZVP-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &KIND H
> BASIS_SET TZVP-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &COLVAR
> &DISTANCE
> ATOMS 2 4
> &END DISTANCE
> &END COLVAR
> &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT md
> RUN_TYPE MD
> PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
> &MD
> ENSEMBLE NVT
> STEPS 4000
> TIMESTEP 1.0
> TEMPERATURE 300.0
> &THERMOSTAT
> &NOSE
> LENGTH 3
> YOSHIDA 3
> TIMECON 100.
> MTS 2
> &END NOSE
> &END THERMOSTAT
> &END MD
> &CONSTRAINT
> SHAKE_TOLERANCE 1.0E-08
> &COLLECTIVE
> COLVAR 1
> INTERMOLECULAR
> TARGET 5
> TARGET_GROWTH 0.0001
> &END COLLECTIVE
> &END CONSTRAINT
> &END MOTION
>
>
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