[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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