[CP2K-user] [CP2K:16384] How to make sure my molecules stay in the initially give cell in a CP2K simulation?
Bence Baranyi
babuteck at gmail.com
Thu Dec 16 09:50:56 UTC 2021
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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