[CP2K-user] [CP2K:16618] Re: Point charges to simulate an electric field?

Matt Watkins mattwatkinsuk at gmail.com
Mon Feb 21 15:31:49 UTC 2022

Multiple options - most directly:
lets you change the core charge on a pseudopotential. If you make a fake 
hydrogen and adjust charge appropriately you'd get close to what you were 
after (won't be a point charge but gaussian smeared charge).

There are other routines that could load an external potential on a grid or 
make use of the QM/MM code in some form.

On Monday, 21 February 2022 at 15:24:34 UTC dr.bra... at gmail.com wrote:

> Dear cp2k users,
> Is it possible to introduce ghost atoms with no basis set and with finite 
> non-integer point charge in AIMD calculations? Something like MM point 
> charges.
> I want to try to simulate behaviour of some small molecules in the 
> electric field which originates from a particular sequence of the point 
> charges.
> Thanks
> Branislav

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