CP2K+PLUMED Questions: moving restraint for steered molecular dynamics calculations

Zhiping xuzh... at gmail.com
Mon Aug 31 09:12:08 UTC 2015

Dear all:
I am trying to use MOVINGRESTRAINT for SMD calculations (using 
CP2K+PLUMED2), and here are three questions that I hope to find answers 
with your help.

I want to pull one atom from its current position to along the x-direction, 
and its motion is expected to be wrapped back to the box after it crosses 
the boundary of PBC box.

(1) what should I set for the keyword AT to fix it to the current position? 

(2) could I set the targeted AT value a number exceeding the boundary of 
the box? For example, my simulation box is a cubic box from (0,0,0) to 
(10,10,10), could I set AT=12 to pull the atom? 

(3) i tried the following input but seems the atom (#9) does not move as I 



PRINT ARG=p.x,p.y,p.z FILE=position_1 STRIDE=1



  STEP0=0 AT0=0.368927 KAPPA0=100000

  STEP1=5 AT1=0.600000 KAPPA1=100000

--end of plumed.inp--

Thank you for the help.
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