Conserved QNTY and metadynamics

ilya ily... at gmail.com
Mon Apr 28 17:31:17 CEST 2008


Hello!!!

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.
Ilya.


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