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

[Tianhua Wang]

Dear Matt,
Thank you for your early reply, and sorry for my late acknowledgement 
because of the internet blockade. I'll refer to the papers you  mentioned 
above.
Sincerely,
Tianhua Wang


在 2019年8月14日星期三 UTC+8上午1:51:14，Matt W写道：
>
> 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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191015/887fdf09/attachment.htm>