Constraints in geometry optimization
marci... at gmail.com
Tue Apr 17 12:36:57 UTC 2018
in geo_opt constraint cannot be applied by means of CVs, but you could
On Tuesday, April 17, 2018 at 11:10:49 AM UTC+2, meie... at gmail.com wrote:
> 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_INIT TRUE
> COLVAR 1
> TARGET [angstrom] 2.0
> &END COLLECTIVE
> COMMON_ITERATION_LEVELS 1
> &END CONSTRAINT
> subsys section.....
> ATOMS 597 182
> &END DISTANCE
> &END COLVAR
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