[CP2K:4006] Rigid Body Minimisations

Teodoro Laino teodor... at gmail.com
Tue Sep 4 06:02:44 UTC 2012

clean-way: not yet possible. dirty option: you can place as many restraints in your molecular geometry as you like and use stiff force constants for the restraints.


On Sep 4, 2012, at 7:54 AM, Edward Pyzer-Knapp wrote:

> Hi,
> I am interested in performing rigid body minimisations (ie just optimising cell without altering the molecular geometries) on crystal structures. I have read elsewhere in this group that this was not possible in cp2k, but this was in 2008.  Has this now been implemented? If so, how do I go about calling this?
> Ed
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