[CP2K:10648] Re: Coordination Number type Collective Variable

[raghav saxena]

Thanks a lot

On Fri, Aug 17, 2018 at 2:10 PM, Marcella Iannuzzi <marci... at gmail.com>
wrote:

> 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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