Coordination Number type Collective Variable

Raghav raghavs... at gmail.com
Thu Aug 16 12:01:45 CEST 2018


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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