Periodic MD

ilya ily... at gmail.com
Sat Sep 27 15:21:56 CEST 2008


Dear users and developers,

as the doc says CP2K_INPUT / FORCE_EVAL / SUBSYS / CELL / PERIODIC
keyword "only applies to the generation of the pair lists" and as i
understand it doesn't deal with motion. So when I run my MD sim for
several hundreds of ps at high temperature the water molecules just
fly away from the center even when everything PERIODIC is set to XYZ.
I didn't find a method to constrain a system to the box. For example
some apps can do something like this: when one molecule crosses the
border it appears on the other side of the box. So may I constrain the
system so it will not evaporate?
Is CP2K_INPUT / MOTION / FLEXIBLE_PARTITIONING a way to constrain the
system (as I understand we can construct a spherical constrain around
a CENTRAL_ATOM using it??) ??

Thanks a lot,
Ilya.



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