[CP2K:987] Conserved QNTY and metadynamics
teodor... at gmail.com
Mon Apr 28 20:31:14 CEST 2008
the extended lagrangian (how it is implemented in CP2K) won't
There are quite few plans going on for changing that part, but it's
not a short term thing..
On 28 Apr 2008, at 17:31, ilya wrote:
> When I run metadynamics calculation the "conserved quantity" does not
> conserve (for nonmetadynamics NVE and NVT it's OK).
> Do I understand correctly that for extended-lagrangian scheme the
> printed value is not the value for the molecular system + virtual
> particles, but only for the mol. system?
> Thanks a lot.
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