Coordination Number type Collective Variable

Marcella Iannuzzi marci... at gmail.com
Fri Aug 17 10:40:32 CEST 2018


Dear Raghav,

you can use  COMBINE_COLVAR  to define a collective variable which is a 
function of others.
Best
Marcella

On Thursday, August 16, 2018 at 12:01:46 PM UTC+2, Raghav wrote:
>
> Dear cp2k users,
>
>                         I was wondering whether or not we can take 
> difference between 2 coordination numbers as a collective variable in cp2k. 
> For eg. In a molecule *A-B-C* can a collective variable X be defined for 
> metadynamics such that *X = CN(B-A) - CN(B-C)* ? Where CN stands for 
> coordination number. Can this be done in cp2k??
>
> Regards
> Raghav
>
>
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