[CP2K:2724] constraint/target
rupa
shyam... at googlemail.com
Wed May 19 13:18:49 UTC 2010
Hi all,
I was trying to understand how the constraint dynamics works in CP2K
for a test case, where water dimer dissociates into H3O+ and OH-. The
constraint was the O---H bond between both the water molecules, which
is expected to decrease from 1.8 to 1.0 Å.
However, the constraint didn't change during simulation.
However, the reverse reaction scheme i.e. H3O+ + OH- -> (H2O)2, where
O-H bond elongates from 1.0 to 1.8 Å, works fine.
It seems the target growth can only be positive!!!
Please correct if I am wrong.
Thanks
Rupa
input reference for constraint section:
&COLVAR
&DISTANCE
ATOMS 1 6
&END DISTANCE
&END COLVAR
&END SUBSYS
******
&CONSTRAINT
&COLLECTIVE
COLVAR 1
INTERMOLECULAR T
TARGET [angstrom] 1.8
TARGET_GROWTH [angstrom*fs^-1] 0.001
TARGET_LIMIT [angstrom] 1.0
&END COLLECTIVE
&LAGRANGE_MULTIPLIERS ON
COMMON_ITERATION_LEVELS 3
&END LAGRANGE_MULTIPLIERS
&END CONSTRAINT
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