Coordination Number type Collective Variable
Raghav
raghavs... at gmail.com
Thu Aug 16 10:01:45 UTC 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180816/a1343812/attachment.htm>
More information about the CP2K-user
mailing list