shyam... at googlemail.com
Wed May 19 15:18:49 CEST 2010
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.
input reference for constraint section:
ATOMS 1 6
TARGET [angstrom] 1.8
TARGET_GROWTH [angstrom*fs^-1] 0.001
TARGET_LIMIT [angstrom] 1.0
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