can constrained geometry OPT be performed in CP2K?
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.
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