can constrained geometry OPT be performed in CP2K?

YE-FEI LI godb... at gmail.com
Mon Oct 15 22:50:10 UTC 2012


Dear all CP2K users and developers:
    I am a new user of CP2K. I want to perform some constrained OPT. Can 
this be done in CP2K? Is the type of calculation can  only be one in MD 
type calculation and is it possible to define the constraint by my 
self?  Is "CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
MOTION <http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / CONSTRAINT<http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html>" 
the suitable place I should see? Thanks. 
Best,
Yefei
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