[CP2K-user] CP2K+PLUMED Questions: moving restraint for steered molecular dynamics calculations

[Brandon Meza Gonzalez]

Hi, Zhiping

I am sorry about my response, it is really a question about your method, it 
would be very helpful this information. 

I am a very new user of cp2k and I want to know how do you use the SMD 
model in your calculations?

Sorry again for not answering your problem. 

Thank you very much

Best regards,

Brandon



El lunes, 31 de agosto de 2015, 4:12:08 (UTC-5), Zhiping escribió:
>
> 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 
> set 
>
> --plumed.inp--
>
> p: POSITION ATOM=9
>
> PRINT ARG=p.x,p.y,p.z FILE=position_1 STRIDE=1
>
>
> MOVINGRESTRAINT ...
>
>   ARG=p.x
>
>   STEP0=0 AT0=0.368927 KAPPA0=100000
>
>   STEP1=5 AT1=0.600000 KAPPA1=100000
>
> ... MOVINGRESTRAINT
> --end of plumed.inp--
>
> Thank you for the help.
> Best,
> Zhiping
>
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