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

Tianhua Wang nju... at gmail.com
Wed Oct 16 01:44:22 UTC 2019

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 
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
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