[CP2K-user] test of a new collective variable coded into CP2K

[Wei Zhang]

Dear Tao,
I'm a new cp2k user that wants to use umbrella sampling to calculate PMF, 
with the following code something will be print in the **.metadynLog. 
However, I am not sure what is the meaning and unit of the data, and how 
could it be used to calculate the energy? 
Many thanks for your help.

Wei

&FREE_ENERGY
  &METADYN
   DO_HILLS .FALSE.
     &METAVAR
       COLVAR 1
       SCALE 1.
   &END
  &PRINT
   &COLVAR
    COMMON_ITERATION_LEVELS 3
   &EACH
     MD 1
   &END
  &END
 &END
 &END METADYN
 &END FREE_ENERGY




在 2017年4月20日星期四 UTC+8下午10:56:03，Sun Tao写道：
>
> Dear CP2K users/developers:
>
> I have coded a new collective variable into CP2K, in order to do some 
> umbrella sampling. I have implemented the calculation of the CV's value and 
> its derivative. The value is already tested and gives correct results. 
> However, I am wondering how to test the correctness of the derivative, 
> since this is essential if I want to do umbrella sampling simulations.
>
> If you have some experience in implementing CV's in CP2K, I would like to 
> know how you tested the correctness of your implementation. I would 
> appreciate if you could help me.
>
> Thanks ~
>
> Tao
>
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