harmonic constraint on collective variable
jacopos
sgr... at gmail.com
Mon Dec 16 16:24:11 UTC 2013
Dear all
I'm trying to perform a simulation applying a harmonic constraint on a
Collective variable (something like Umbrella sampling).
I tried different keywords but, unfortunately, the value of the Collective
Var does not change during the simulation.
My input file is below (the part concerning the constraint) can you help me
to solve this problem?
Thanks
Jacopo
&GLOBAL
PREFERRED_FFT_LIBRARY FFTSG
PRINT_LEVEL LOW
PROGRAM CP2K
PROJECT md3
RUN_TYPE md
#ECHO_INPUT
&END GLOBAL
&MOTION
&FREE_ENERGY
&METADYN
DO_HILLS .FALSE.
&METAVAR
COLVAR 1
SCALE 1.
&END
&PRINT
&COLVAR
COMMON_ITERATION_LEVELS 3
&EACH
MD 1
&END
&END
&END
&END METADYN
&END FREE_ENERGY
&CONSTRAINT
&COLLECTIVE
INTERMOLECULAR F
TARGET [angstrom] 3.0
TARGET_GROWTH [angstrom*fs^-1] 1.0
TARGET_LIMIT [angstrom] 2.9
&RESTRAINT
K=1.00
&END
&END
&END
&MD
ENSEMBLE NVT
STEPS 400
TIMESTEP 0.50
TEMPERATURE 298.5
&THERMOSTAT
TYPE NOSE
REGION MASSIVE
&NOSE
TIMECON [wavenumber_t] 2000
&END NOSE
&END THERMOSTAT
&PRINT
&ENERGY
&EACH
MD 1
&END EACH
FILENAME =md2.ener
&END ENERGY
&END PRINT
&END MD
&PRINT
&TRAJECTORY SILENT
&EACH
MD 5
&END EACH
FILENAME =md6.dcd
FORMAT DCD
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART
&EACH
MD 2
&END EACH
FILENAME =md2.restart
&END RESTART
&END PRINT
&END MOTION
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