Constraints in geometry optimization
meierh... at gmail.com
meierh... at gmail.com
Tue Apr 17 09:10:49 UTC 2018
Dear CP2K Users,
I have a problem concerning geometry optimization and distance constraints.
I defined distance constraints between some atoms in my simulation and
using MD everything works fine. However if I run the same system using
GEO_OPT the constraints are ignored.
Is this expected behaviour or am I doing something wrong? Should the
constraints work fine in a GEO_OPT ?
For my input code concerning constraints:
motion section....
&CONSTRAINT
CONSTRAINT_INIT TRUE
&COLLECTIVE
COLVAR 1
INTERMOLECULAR
TARGET [angstrom] 2.0
&END COLLECTIVE
&LAGRANGE_MULTIPLIERS
COMMON_ITERATION_LEVELS 1
&END
&END CONSTRAINT
subsys section.....
&COLVAR
&DISTANCE
ATOMS 597 182
&END DISTANCE
&PRINT
&END
&END COLVAR
Greetings,
Jim
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