How to understand the keywords atoms_from and atoms_to in the colvars??
ning.zh... at gmail.com
ning.zh... at gmail.com
Mon Sep 7 11:02:24 UTC 2015
I am newer for the cp2k. I am studying the metadynamics method. I noted
that colvars section in the input files includes the keywords atoms_from
and atoms_to. I don't understand what does it mean? what does the R_0 stand
for?? For example, see the bold text
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
* &COLVAR*
* &COORDINATION*
* ATOMS_FROM 1*
* ATOMS_TO 2 3*
* R_0 2.3*
* &END COORDINATION*
&END COLVAR
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-meta_coord
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 0.5
TEMPERATURE 300.0
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 100.0
MTS 2
&END NOSE
&END
&END MD
&FREE_ENERGY
&METADYN
DO_HILLS
NT_HILLS 2
WW 1.0e-3
&METAVAR
SCALE 0.02
COLVAR 1
&END METAVAR
&PRINT
&COLVAR
COMMON_ITERATION_LEVELS 3
&END
&HILLS
COMMON_ITERATION_LEVELS 3
&END
&END
&END METADYN
&END
&END MOTION
Any provides are welcome.
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