constraints and TS search

Dan_M danielm... at gmail.com
Wed Nov 17 18:17:10 CET 2010


Hi all,

I am trying to perform a transition state optimization with
constraints (fixed atoms), but I obtain a trajectory with all the
atoms unconstrained. I think that the constraint is well specified
since I did a geometry minimization specifying the constraints in the
same way and it worked. So before bothering you all with input files
and so on, I was wondering if it could be that constraints don't work
along with transition state optimization, or if maybe that feature is
not implemented yet.
Thanks a lot!


More information about the CP2K-user mailing list