[CP2K-user] How to define the functional form of Coulomb interactions in CP2K

Matt W mattwa... at gmail.com
Tue Aug 13 17:51:14 UTC 2019


To my knowledge, we don't have the truncated Wolf  potential available. 

A standard SPME coulomb interaction would give the same interaction (maybe 
more expensively) if they converged their parameters to a full periodic 
model. There should be papers comparing parameters for Wolf model vs Ewald.

Matt

On Tuesday, August 13, 2019 at 1:55:23 PM UTC+1, Tianhua Wang wrote:
>
> Dear CP2K developers and users,
> I'm trying to do MM calculations using the interaction potentials in 
> Sundararaman et al. (2019, JCP):
>
> [image: 1.jpg]
> so I have to redefine the functional forms for both short-range and 
> Coulomb interactions. I've known that the functional form of short-range 
> interactions could be defined in section GENPOT, but how about the Coulomb 
> interactions? Is it possible to define it in CP2K?
> Thank you for your attention to my consultations.
> Sincerely,
> Tianhua Wang
>
>
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