[CP2K-user] [CP2K:21222] Constraining the OH covalent bond distance in liquid water

[Giuseppe Cassone]

Dear CP2K developers,

I was wondering whether it exists a simple method in CP2K (v. 2025.1) 
to constraint the maximum value assumed by O-H covalent bonds (let say
at 1.3 Angstrom) in ab initio molecular dynamics simulations of bulk liquid 
water without specifying a single COLVAR for each O-H covalent bond 
distance,
a not practical circumstance implying defining 2*N COLVARS and 2*N 
CONSTRAINTS. 

Many thanks in advance and best wishes,
Giuseppe  

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/d708b292-1533-4abf-8fc3-4048a05e65a1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250226/45522c16/attachment-0001.htm>