Coordination Number type Collective Variable
marci... at gmail.com
Fri Aug 17 10:40:32 CEST 2018
you can use COMBINE_COLVAR to define a collective variable which is a
function of others.
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??
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