[CPMD-list] PBC in MetaDynamics
Ali Hassanali
ahassana at chemistry.ohio-state.edu
Wed Nov 21 19:40:33 CET 2007
Dear CPMD users,
I haven't had any response on this issue so I'll try again. Does anyone
know how CPMD handles PBC conditions in metadynamics? So lets say you had
a collective variable being the distance between two atoms and the two
atoms sampled the distance moving away from each other. Within normal PBC,
the bond (distance between the atoms) will close in again.
Or does metadynamics not deal with PBC in its implementation?
Ali
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