No TARGET field in FIXED_ATOMS section

ilya ily... at gmail.com
Tue Oct 14 16:33:48 UTC 2008


Hi!!

I wonder why there is no TARGET field in CP2K_INPUT / MOTION /
CONSTRAINT / FIXED_ATOMS section, though CP2K_INPUT / MOTION /
CONSTRAINT / COLLECTIVE does have such field. As I understand it uses
initial positions from the input. But how to constrain atoms to the
slightly different positions then? By the way comment to the
CP2K_INPUT / MOTION / CONSTRAINT / FIXED_ATOMS / RESTRAINT / K   field
makes a reference to the TARGET: "The functional form for the
restraint is: K*(X-TARGET)^2".

Sincerely,
Ilya.


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