[CP2K-user] [CP2K:16384] How to make sure my molecules stay in the initially given cell in a CP2K simulation?

[Thomas Kühne]

Dear Bence Baranyi, 

the coordinates in the output file are not folded back into the simulation box. 
CP2K intern, however, periodic boundary conditions are strictly enforced, so 
your „molecules stay in the initially given cell“. 

Best, 
Thomas Kühne

> Am 16.12.2021 um 11:01 schrieb Bence Baranyi <babuteck at gmail.com>:
> 
> Hi!
> I would like to make a simulation in CP2K, using AM1 on a system containing 33 NH3 molecules, in a cell with 10.855 angstroms as side length and with periodic boundary condition. My aim with this simulation is to get from randomly generated molecule positions to a somewhat realistic arrangement to be used later in an AIMD simulation. How can I ensure that the molecules stay in the said cell during the simulation? I attached the last structure of the simulation (and my input file) and as you can see the max distance between two molecules is clearly bigger than what it could be in a box with 10.855 angstrom sides.
> All help is appreciated!
> 
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> <cp2k_am1_33nh3_last.txt><bulk_33nh3.inp>

==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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