[CPMD-list] PBC in MetaDynamics

[Eduard Schreiner]

Hi Ali,

it does like you said.


eddi

On Wednesday 21 November 2007 19:40, Ali Hassanali wrote:
> 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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Eduard Schreiner                     e-mail: eduard.schreiner at theochem.rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
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